#------------------------------------------------------------------------------
#$Date: 2017-10-13 11:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201978 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/22/08/2220881.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2220881
loop_
_publ_author_name
'Chantrapromma, Suchada'
'Jansrisewangwong, Patcharaporn'
'Musor, Rusmeenee'
'Fun, Hoong-Kun'
_publ_section_title
;
 (E)-4-[4-(Dimethylamino)styryl]-1-methylpyridinium
 4-bromobenzenesulfonate
;
_journal_coeditor_code           PK2136
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o217
_journal_page_last               o218
_journal_paper_doi               10.1107/S1600536808043547
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C16 H19 N2 +, C6 H4 Br O3 S -'
_chemical_formula_moiety         'C16 H19 N2 +, C6 H4 Br O3 S -'
_chemical_formula_sum            'C22 H23 Br N2 O3 S'
_chemical_formula_weight         475.39
_chemical_melting_point_gt       536
_chemical_melting_point_lt       537
_chemical_name_systematic
;
(E)-4-[4-(Dimethylamino)styryl]-1-methylpyridinium
4-bromobenzenesulfonate
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.442(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.3712(4)
_cell_length_b                   10.9937(5)
_cell_length_c                   17.9027(8)
_cell_measurement_reflns_used    6479
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      35.00
_cell_measurement_theta_min      2.70
_cell_volume                     2039.37(15)
_computing_cell_refinement       'APEX2 (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)and PLATON (Spek, 2003)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
;
Bruker SMART APEX2 CCD area-detector
;
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_sigmaI/netI    0.0883
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            13146
_diffrn_reflns_theta_full        35.00
_diffrn_reflns_theta_max         35.00
_diffrn_reflns_theta_min         2.70
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.145
_exptl_absorpt_correction_T_max  0.787
_exptl_absorpt_correction_T_min  0.414
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.011
_refine_diff_density_min         -1.380
_refine_ls_abs_structure_details 'Flack (1983), 1997 Friedel pairs'
_refine_ls_abs_structure_Flack   0.024(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         6479
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0749
_refine_ls_R_factor_gt           0.0460
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.022P)²+0.6614P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0878
_refine_ls_wR_factor_ref         0.0968
_reflns_number_gt                4811
_reflns_number_total             6479
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            pk2136.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2220881
_cod_database_fobs_code          2220881
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br Br1 0.36598(3) 0.77042(3) 0.68824(2) 0.02730(9) Uani d . 1 . .
S S1 0.98401(6) 0.80532(7) 0.66253(5) 0.01869(16) Uani d . 1 . .
O O1 1.0332(2) 0.6820(2) 0.65917(15) 0.0260(5) Uani d . 1 . .
O O2 1.0299(2) 0.8717(2) 0.72875(14) 0.0264(5) Uani d . 1 . .
O O3 0.9990(2) 0.8740(2) 0.59428(14) 0.0275(5) Uani d . 1 . .
N N1 0.1505(2) 0.3126(2) 0.93738(17) 0.0235(6) Uani d . 1 . .
N N2 1.1241(3) 0.6429(3) 0.91479(17) 0.0288(6) Uani d . 1 . .
C C1 0.3252(3) 0.3957(3) 1.0096(2) 0.0267(7) Uani d . 1 . .
H H1A 0.3595 0.4215 1.0557 0.032 Uiso calc R 1 . .
C C2 0.2023(3) 0.3507(3) 1.0041(2) 0.0248(7) Uani d . 1 . .
H H2A 0.1538 0.3462 1.0466 0.030 Uiso calc R 1 . .
C C3 0.2213(3) 0.3179(3) 0.8760(2) 0.0230(7) Uani d . 1 . .
H H3A 0.1854 0.2908 0.8305 0.028 Uiso calc R 1 . .
C C4 0.3442(3) 0.3621(3) 0.8789(2) 0.0238(7) Uani d . 1 . .
H H4A 0.3909 0.3646 0.8357 0.029 Uiso calc R 1 . .
C C5 0.4003(3) 0.4034(3) 0.9463(2) 0.0231(7) Uani d . 1 . .
C C6 0.5317(3) 0.4507(3) 0.9554(2) 0.0265(8) Uani d . 1 . .
H H6A 0.5609 0.4749 1.0029 0.032 Uiso calc R 1 . .
C C7 0.6126(3) 0.4612(3) 0.8992(2) 0.0231(7) Uani d . 1 . .
H H7A 0.5821 0.4373 0.8519 0.028 Uiso calc R 1 . .
C C8 0.7443(3) 0.5069(3) 0.9063(2) 0.0238(7) Uani d . 1 . .
C C9 0.8152(3) 0.5165(3) 0.84225(19) 0.0224(7) Uani d . 1 . .
H H9A 0.7775 0.4917 0.7967 0.027 Uiso calc R 1 . .
C C10 0.9406(3) 0.5618(3) 0.8439(2) 0.0229(7) Uani d . 1 . .
H H10A 0.9842 0.5690 0.7998 0.027 Uiso calc R 1 . .
C C11 1.0015(3) 0.5969(3) 0.9124(2) 0.0225(7) Uani d . 1 . .
C C12 0.9307(3) 0.5851(3) 0.9777(2) 0.0260(7) Uani d . 1 . .
H H12A 0.9690 0.6066 1.0237 0.031 Uiso calc R 1 . .
C C13 0.8055(3) 0.5421(3) 0.9742(2) 0.0250(7) Uani d . 1 . .
H H13A 0.7608 0.5363 1.0179 0.030 Uiso calc R 1 . .
C C14 0.0170(3) 0.2686(3) 0.9326(2) 0.0298(8) Uani d . 1 . .
H H14A 0.0039 0.2197 0.8885 0.045 Uiso calc R 1 . .
H H14B -0.0409 0.3367 0.9302 0.045 Uiso calc R 1 . .
H H14C 0.0007 0.2206 0.9760 0.045 Uiso calc R 1 . .
C C15 1.1928(3) 0.6611(3) 0.8465(2) 0.0295(8) Uani d . 1 . .
H H15A 1.1404 0.7084 0.8119 0.044 Uiso calc R 1 . .
H H15B 1.2110 0.5835 0.8246 0.044 Uiso calc R 1 . .
H H15C 1.2722 0.7032 0.8579 0.044 Uiso calc R 1 . .
C C16 1.1872(3) 0.6788(3) 0.9852(2) 0.0304(8) Uani d . 1 . .
H H16A 1.1782 0.6151 1.0213 0.046 Uiso calc R 1 . .
H H16B 1.1480 0.7518 1.0030 0.046 Uiso calc R 1 . .
H H16C 1.2771 0.6932 0.9781 0.046 Uiso calc R 1 . .
C C17 0.8138(3) 0.7927(3) 0.6710(2) 0.0176(6) Uani d . 1 . .
C C18 0.7402(3) 0.8978(3) 0.6780(2) 0.0192(7) Uani d . 1 . .
H H18A 0.7809 0.9732 0.6797 0.023 Uiso calc R 1 . .
C C19 0.6080(3) 0.8917(3) 0.6823(2) 0.0209(7) Uani d . 1 . .
H H19A 0.5594 0.9624 0.6858 0.025 Uiso calc R 1 . .
C C20 0.5489(3) 0.7790(3) 0.6814(2) 0.0207(6) Uani d . 1 . .
C C21 0.6187(3) 0.6722(3) 0.6750(2) 0.0220(7) Uani d . 1 . .
H H21A 0.5774 0.5970 0.6743 0.026 Uiso calc R 1 . .
C C22 0.7524(3) 0.6800(3) 0.6696(2) 0.0191(7) Uani d . 1 . .
H H22A 0.8008 0.6094 0.6649 0.023 Uiso calc R 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O3 S1 O1 . . 113.63(15) ?
O3 S1 O2 . . 112.50(15) ?
O1 S1 O2 . . 113.53(14) ?
O3 S1 C17 . . 104.72(14) ?
O1 S1 C17 . . 106.37(13) ?
O2 S1 C17 . . 105.09(15) ?
C3 N1 C2 . . 119.8(3) ?
C3 N1 C14 . . 120.8(3) ?
C2 N1 C14 . . 119.4(3) ?
C11 N2 C16 . . 120.8(3) ?
C11 N2 C15 . . 120.8(3) ?
C16 N2 C15 . . 118.3(3) ?
C2 C1 C5 . . 120.8(3) ?
C2 C1 H1A . . 119.6 ?
C5 C1 H1A . . 119.6 ?
N1 C2 C1 . . 120.5(3) ?
N1 C2 H2A . . 119.7 ?
C1 C2 H2A . . 119.7 ?
N1 C3 C4 . . 121.6(3) ?
N1 C3 H3A . . 119.2 ?
C4 C3 H3A . . 119.2 ?
C3 C4 C5 . . 120.3(3) ?
C3 C4 H4A . . 119.8 ?
C5 C4 H4A . . 119.8 ?
C4 C5 C1 . . 117.0(3) ?
C4 C5 C6 . . 124.4(3) ?
C1 C5 C6 . . 118.6(3) ?
C7 C6 C5 . . 123.9(3) ?
C7 C6 H6A . . 118.1 ?
C5 C6 H6A . . 118.1 ?
C6 C7 C8 . . 125.4(3) ?
C6 C7 H7A . . 117.3 ?
C8 C7 H7A . . 117.3 ?
C9 C8 C13 . . 117.2(3) ?
C9 C8 C7 . . 118.8(3) ?
C13 C8 C7 . . 124.0(3) ?
C10 C9 C8 . . 122.4(3) ?
C10 C9 H9A . . 118.8 ?
C8 C9 H9A . . 118.8 ?
C9 C10 C11 . . 120.0(3) ?
C9 C10 H10A . . 120.0 ?
C11 C10 H10A . . 120.0 ?
N2 C11 C10 . . 120.7(3) ?
N2 C11 C12 . . 121.6(3) ?
C10 C11 C12 . . 117.7(3) ?
C13 C12 C11 . . 121.0(3) ?
C13 C12 H12A . . 119.5 ?
C11 C12 H12A . . 119.5 ?
C12 C13 C8 . . 121.6(3) ?
C12 C13 H13A . . 119.2 ?
C8 C13 H13A . . 119.2 ?
N1 C14 H14A . . 109.5 ?
N1 C14 H14B . . 109.5 ?
H14A C14 H14B . . 109.5 ?
N1 C14 H14C . . 109.5 ?
H14A C14 H14C . . 109.5 ?
H14B C14 H14C . . 109.5 ?
N2 C15 H15A . . 109.5 ?
N2 C15 H15B . . 109.5 ?
H15A C15 H15B . . 109.5 ?
N2 C15 H15C . . 109.5 ?
H15A C15 H15C . . 109.5 ?
H15B C15 H15C . . 109.5 ?
N2 C16 H16A . . 109.5 ?
N2 C16 H16B . . 109.5 ?
H16A C16 H16B . . 109.5 ?
N2 C16 H16C . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
C18 C17 C22 . . 119.2(3) ?
C18 C17 S1 . . 119.4(2) ?
C22 C17 S1 . . 121.4(2) ?
C19 C18 C17 . . 121.0(3) ?
C19 C18 H18A . . 119.5 ?
C17 C18 H18A . . 119.5 ?
C18 C19 C20 . . 119.0(3) ?
C18 C19 H19A . . 120.5 ?
C20 C19 H19A . . 120.5 ?
C19 C20 C21 . . 121.8(3) ?
C19 C20 Br1 . . 119.0(2) ?
C21 C20 Br1 . . 119.1(2) ?
C20 C21 C22 . . 118.5(3) ?
C20 C21 H21A . . 120.8 ?
C22 C21 H21A . . 120.8 ?
C17 C22 C21 . . 120.5(3) ?
C17 C22 H22A . . 119.7 ?
C21 C22 H22A . . 119.7 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Br1 C20 . 1.909(3) ?
S1 O3 . 1.450(3) ?
S1 O1 . 1.451(2) ?
S1 O2 . 1.455(2) ?
S1 C17 . 1.784(3) ?
N1 C3 . 1.349(4) ?
N1 C2 . 1.355(4) ?
N1 C14 . 1.466(4) ?
N2 C11 . 1.367(4) ?
N2 C16 . 1.451(4) ?
N2 C15 . 1.455(5) ?
C1 C2 . 1.367(5) ?
C1 C5 . 1.405(5) ?
C1 H1A . 0.9300 ?
C2 H2A . 0.9300 ?
C3 C4 . 1.363(4) ?
C3 H3A . 0.9300 ?
C4 C5 . 1.393(5) ?
C4 H4A . 0.9300 ?
C5 C6 . 1.461(4) ?
C6 C7 . 1.342(5) ?
C6 H6A . 0.9300 ?
C7 C8 . 1.455(4) ?
C7 H7A . 0.9300 ?
C8 C9 . 1.393(5) ?
C8 C13 . 1.402(5) ?
C9 C10 . 1.391(4) ?
C9 H9A . 0.9300 ?
C10 C11 . 1.409(5) ?
C10 H10A . 0.9300 ?
C11 C12 . 1.413(5) ?
C12 C13 . 1.380(4) ?
C12 H12A . 0.9300 ?
C13 H13A . 0.9300 ?
C14 H14A . 0.9600 ?
C14 H14B . 0.9600 ?
C14 H14C . 0.9600 ?
C15 H15A . 0.9600 ?
C15 H15B . 0.9600 ?
C15 H15C . 0.9600 ?
C16 H16A . 0.9600 ?
C16 H16B . 0.9600 ?
C16 H16C . 0.9600 ?
C17 C18 . 1.392(4) ?
C17 C22 . 1.393(4) ?
C18 C19 . 1.378(4) ?
C18 H18A . 0.9300 ?
C19 C20 . 1.382(5) ?
C19 H19A . 0.9300 ?
C20 C21 . 1.387(5) ?
C21 C22 . 1.396(4) ?
C21 H21A . 0.9300 ?
C22 H22A . 0.9300 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C2 H2A O1 2_465 0.93 2.44 3.366(4) 175 y
C4 H4A O2 3_445 0.93 2.45 3.375(4) 175 y
C6 H6A O3 4_465 0.93 2.44 3.175(4) 136 y
C7 H7A O2 3_445 0.93 2.36 3.285(4) 173 y
C14 H14C O3 2_465 0.96 2.36 3.304(4) 168 y
C15 H15A O2 1_555 0.96 2.57 3.515(4) 168 y
C19 H19A O1 3_455 0.93 2.47 3.306(4) 149 y
C3 H3A <i>Cg</i>3 3_445 0.93 2.76 3.601(4) 151 y
C14 H14B <i>Cg</i>2 1_455 0.96 2.55 3.468(4) 161 y
C16 H16A <i>Cg</i>3 4_565 0.93 2.98 3.446(4) 111 y
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C3 N1 C2 C1 . . . . 0.7(5) ?
C14 N1 C2 C1 . . . . -177.9(3) ?
C5 C1 C2 N1 . . . . 0.0(5) ?
C2 N1 C3 C4 . . . . -0.7(5) ?
C14 N1 C3 C4 . . . . 177.9(3) ?
N1 C3 C4 C5 . . . . 0.0(5) ?
C3 C4 C5 C1 . . . . 0.7(4) ?
C3 C4 C5 C6 . . . . 179.1(3) ?
C2 C1 C5 C4 . . . . -0.7(5) ?
C2 C1 C5 C6 . . . . -179.2(3) ?
C4 C5 C6 C7 . . . . 1.0(5) ?
C1 C5 C6 C7 . . . . 179.4(3) ?
C5 C6 C7 C8 . . . . -179.5(3) ?
C6 C7 C8 C9 . . . . -177.8(3) ?
C6 C7 C8 C13 . . . . 2.4(5) ?
C13 C8 C9 C10 . . . . -1.7(5) ?
C7 C8 C9 C10 . . . . 178.5(3) ?
C8 C9 C10 C11 . . . . 1.8(5) ?
C16 N2 C11 C10 . . . . -179.9(3) ?
C15 N2 C11 C10 . . . . 2.3(5) ?
C16 N2 C11 C12 . . . . 1.5(5) ?
C15 N2 C11 C12 . . . . -176.4(3) ?
C9 C10 C11 N2 . . . . -179.2(3) ?
C9 C10 C11 C12 . . . . -0.5(4) ?
N2 C11 C12 C13 . . . . 177.9(3) ?
C10 C11 C12 C13 . . . . -0.8(5) ?
C11 C12 C13 C8 . . . . 0.9(5) ?
C9 C8 C13 C12 . . . . 0.3(5) ?
C7 C8 C13 C12 . . . . -179.9(3) ?
O3 S1 C17 C18 . . . . -61.5(3) ?
O1 S1 C17 C18 . . . . 177.9(3) ?
O2 S1 C17 C18 . . . . 57.2(3) ?
O3 S1 C17 C22 . . . . 117.4(3) ?
O1 S1 C17 C22 . . . . -3.2(3) ?
O2 S1 C17 C22 . . . . -123.8(3) ?
C22 C17 C18 C19 . . . . -1.0(5) ?
S1 C17 C18 C19 . . . . 178.0(3) ?
C17 C18 C19 C20 . . . . 1.5(5) ?
C18 C19 C20 C21 . . . . -1.1(5) ?
C18 C19 C20 Br1 . . . . 179.5(3) ?
C19 C20 C21 C22 . . . . 0.2(5) ?
Br1 C20 C21 C22 . . . . 179.6(3) ?
C18 C17 C22 C21 . . . . 0.1(5) ?
S1 C17 C22 C21 . . . . -178.9(3) ?
C20 C21 C22 C17 . . . . 0.4(5) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30655711
