#------------------------------------------------------------------------------
#$Date: 2022-09-15 02:29:21 +0300 (Thu, 15 Sep 2022) $
#$Revision: 277856 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/10/07/4100795.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4100795
loop_
_publ_author_name
'A. J. Boydston'
'Youshi Yin'
'Brian L. Pagenkopf'
_publ_section_title
;
Synthesis and Electronic Properties of Donor-Acceptor π-Conjugated
Siloles
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3724
_journal_page_last               3725
_journal_paper_doi               10.1021/ja049758z
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C36 H32 N O3 Si'
_chemical_formula_weight         554.72
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                75.116(7)
_cell_angle_beta                 88.385(5)
_cell_angle_gamma                81.432(4)
_cell_formula_units_Z            2
_cell_length_a                   9.7618(10)
_cell_length_b                   11.1373(12)
_cell_length_c                   13.994(2)
_cell_measurement_temperature    153(2)
_cell_volume                     1453.9(3)
_diffrn_ambient_temperature      153(2)
_exptl_crystal_density_diffrn    1.267
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 
;
_cod_database_code               4100795
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.21195(18) 0.68237(14) 0.63371(12) 0.0463(5) Uani 1 1 d U . .
C2 C 0.2651(6) 0.6906(5) 0.5039(4) 0.0421(15) Uani 1 1 d U . .
C3 C 0.2629(5) 0.5756(5) 0.4848(4) 0.0367(13) Uani 1 1 d U . .
C4 C 0.2323(6) 0.4741(5) 0.5708(4) 0.0396(14) Uani 1 1 d U . .
C5 C 0.2058(6) 0.5096(5) 0.6565(4) 0.0421(14) Uani 1 1 d U . .
C6 C 0.0390(6) 0.7738(5) 0.6396(4) 0.0581(17) Uani 1 1 d U . .
H6A H -0.0253 0.7524 0.5982 0.087 Uiso 1 1 d R . .
H6B H 0.0073 0.7552 0.7066 0.087 Uiso 1 1 d R . .
H6C H 0.0456 0.8617 0.6171 0.087 Uiso 1 1 d R . .
C7 C 0.3428(7) 0.7180(5) 0.7118(4) 0.0606(18) Uani 1 1 d U . .
H7A H 0.4301 0.6679 0.7062 0.091 Uiso 1 1 d R . .
H7B H 0.3523 0.8054 0.6900 0.091 Uiso 1 1 d R . .
H7C H 0.3140 0.6989 0.7795 0.091 Uiso 1 1 d R . .
C8 C 0.2912(6) 0.7977(5) 0.4302(4) 0.0436(15) Uani 1 1 d U . .
C9 C 0.3184(6) 0.8890(5) 0.3693(4) 0.0491(16) Uani 1 1 d U . .
C10 C 0.3628(6) 0.9838(5) 0.2893(4) 0.0427(15) Uani 1 1 d U . .
C11 C 0.4480(7) 0.9471(5) 0.2176(5) 0.067(2) Uani 1 1 d U . .
H11 H 0.4802 0.8594 0.2253 0.080 Uiso 1 1 d R . .
C12 C 0.4854(7) 1.0332(6) 0.1372(5) 0.071(2) Uani 1 1 d U . .
H12 H 0.5423 1.0071 0.0870 0.085 Uiso 1 1 d R . .
C13 C 0.4413(7) 1.1587(5) 0.1273(4) 0.0517(16) Uani 1 1 d U . .
C14 C 0.3561(6) 1.1981(5) 0.1949(4) 0.0492(16) Uani 1 1 d U . .
H14 H 0.3242 1.2860 0.1862 0.059 Uiso 1 1 d R . .
C15 C 0.3171(6) 1.1107(5) 0.2768(4) 0.0473(15) Uani 1 1 d U . .
H15 H 0.2578 1.1376 0.3255 0.057 Uiso 1 1 d R . .
N16 N 0.4799(7) 1.2486(5) 0.0404(4) 0.0749(17) Uani 1 1 d U . .
O17 O 0.5538(7) 1.2095(5) -0.0206(5) 0.135(3) Uani 1 1 d U . .
O18 O 0.4358(6) 1.3593(4) 0.0278(3) 0.0905(17) Uani 1 1 d U . .
C19 C 0.2833(6) 0.5564(4) 0.3831(4) 0.0411(14) Uani 1 1 d U . .
C20 C 0.1832(6) 0.5127(5) 0.3387(4) 0.0489(16) Uani 1 1 d U . .
H20 H 0.1050 0.4858 0.3770 0.059 Uiso 1 1 d R . .
C21 C 0.1955(7) 0.5074(5) 0.2408(5) 0.0551(17) Uani 1 1 d U . .
H21 H 0.1240 0.4803 0.2093 0.066 Uiso 1 1 d R . .
C22 C 0.3114(7) 0.5419(5) 0.1882(5) 0.0568(17) Uani 1 1 d U . .
H22 H 0.3204 0.5382 0.1205 0.068 Uiso 1 1 d R . .
C23 C 0.4148(7) 0.5809(5) 0.2328(4) 0.0530(17) Uani 1 1 d U . .
H23 H 0.4970 0.6018 0.1970 0.064 Uiso 1 1 d R . .
C24 C 0.3998(6) 0.5891(5) 0.3288(4) 0.0474(15) Uani 1 1 d U . .
H24 H 0.4686 0.6202 0.3597 0.057 Uiso 1 1 d R . .
C25 C 0.2391(6) 0.3415(5) 0.5644(4) 0.0443(15) Uani 1 1 d U . .
C26 C 0.1379(7) 0.2706(5) 0.6085(4) 0.0550(17) Uani 1 1 d U . .
H26 H 0.0631 0.3093 0.6415 0.066 Uiso 1 1 d R . .
C27 C 0.1458(8) 0.1450(5) 0.6069(5) 0.0650(19) Uani 1 1 d U . .
H27 H 0.0751 0.0967 0.6371 0.078 Uiso 1 1 d R . .
C28 C 0.2549(8) 0.0916(6) 0.5597(5) 0.0632(19) Uani 1 1 d U . .
H28 H 0.2607 0.0051 0.5588 0.076 Uiso 1 1 d R . .
C29 C 0.3561(7) 0.1592(5) 0.5154(4) 0.0573(17) Uani 1 1 d U . .
H29 H 0.4306 0.1210 0.4818 0.069 Uiso 1 1 d R . .
C30 C 0.3491(6) 0.2849(5) 0.5175(4) 0.0465(15) Uani 1 1 d U . .
H30 H 0.4203 0.3330 0.4880 0.056 Uiso 1 1 d R . .
C31 C 0.1851(6) 0.4270(5) 0.7501(5) 0.0465(15) Uani 1 1 d U . .
C32 C 0.1664(6) 0.3604(5) 0.8308(4) 0.0498(16) Uani 1 1 d U . .
C33 C 0.1467(6) 0.2662(5) 0.9181(4) 0.0500(16) Uani 1 1 d U . .
C34 C 0.1957(7) 0.1418(6) 0.9217(4) 0.0602(18) Uani 1 1 d U . .
H34 H 0.2439 0.1220 0.8658 0.072 Uiso 1 1 d R . .
C35 C 0.1745(7) 0.0463(5) 1.0046(5) 0.0613(18) Uani 1 1 d U . .
H35 H 0.2128 -0.0395 1.0091 0.074 Uiso 1 1 d R . .
C36 C 0.0984(7) 0.0729(6) 1.0818(4) 0.0566(17) Uani 1 1 d U . .
C37 C 0.0464(8) 0.1954(6) 1.0782(5) 0.070(2) Uani 1 1 d U . .
H37A H -0.0064 0.2142 1.1328 0.085 Uiso 1 1 d R . .
C38 C 0.0713(7) 0.2903(6) 0.9982(5) 0.0663(19) Uani 1 1 d U . .
H38A H 0.0356 0.3757 0.9974 0.080 Uiso 1 1 d R . .
O39 O 0.0712(5) -0.0158(4) 1.1658(3) 0.0688(13) Uani 1 1 d U . .
C40 C 0.1253(7) -0.1439(5) 1.1709(5) 0.075(2) Uani 1 1 d U . .
H40A H 0.1000 -0.1965 1.2326 0.113 Uiso 1 1 d R . .
H40B H 0.0890 -0.1692 1.1173 0.113 Uiso 1 1 d R . .
H40C H 0.2244 -0.1517 1.1665 0.113 Uiso 1 1 d R . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 C7 1.853(6) . ?
Si1 C6 1.848(6) . ?
Si1 C2 1.858(5) . ?
Si1 C5 1.877(5) . ?
C2 C3 1.378(6) . ?
C2 C8 1.412(8) . ?
C3 C4 1.482(7) . ?
C3 C19 1.495(7) . ?
C4 C5 1.364(7) . ?
C4 C25 1.494(7) . ?
C5 C31 1.423(8) . ?
C6 H6A 0.9601 . ?
C6 H6B 0.9599 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C9 1.206(7) . ?
C9 C10 1.434(8) . ?
C10 C11 1.389(7) . ?
C10 C15 1.385(7) . ?
C11 C12 1.358(8) . ?
C11 H11 0.9600 . ?
C12 C13 1.372(7) . ?
C12 H12 0.9600 . ?
C13 C14 1.355(7) . ?
C13 N16 1.445(7) . ?
C14 C15 1.385(7) . ?
C14 H14 0.9601 . ?
C15 H15 0.9601 . ?
N16 O18 1.212(6) . ?
N16 O17 1.225(6) . ?
C19 C20 1.383(7) . ?
C19 C24 1.391(7) . ?
C20 C21 1.387(7) . ?
C20 H20 0.9600 . ?
C21 C22 1.380(8) . ?
C21 H21 0.9600 . ?
C22 C23 1.380(8) . ?
C22 H22 0.9601 . ?
C23 C24 1.372(7) . ?
C23 H23 0.9600 . ?
C24 H24 0.9600 . ?
C25 C26 1.388(8) . ?
C25 C30 1.397(7) . ?
C26 C27 1.396(7) . ?
C26 H26 0.9600 . ?
C27 C28 1.378(8) . ?
C27 H27 0.9600 . ?
C28 C29 1.369(8) . ?
C28 H28 0.9601 . ?
C29 C30 1.400(7) . ?
C29 H29 0.9601 . ?
C30 H30 0.9599 . ?
C31 C32 1.207(7) . ?
C32 C33 1.421(8) . ?
C33 C38 1.386(8) . ?
C33 C34 1.385(7) . ?
C34 C35 1.392(8) . ?
C34 H34 0.9599 . ?
C35 C36 1.364(8) . ?
C35 H35 0.9600 . ?
C36 C37 1.371(8) . ?
C36 O39 1.376(7) . ?
C37 C38 1.372(8) . ?
C37 H37A 0.9600 . ?
C38 H38A 0.9600 . ?
O39 C40 1.430(7) . ?
C40 H40A 0.9599 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 4052384
