#------------------------------------------------------------------------------
#$Date: 2016-03-26 01:35:17 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180111 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/09/7100978.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_7100978
loop_
_publ_author_name
'Stephen Barlow'
'Mikhail Yu Antipin'
'Jean-Luc Bredas'
'Veaceslav Coropceanu'
'Simon C. Jones'
'Victor Khrustalev'
'Tiffany L. Kinnibrugh'
'Zerubba Levi'
'Seth R. Marder'
'Chad Risko'
'Neil M. Tucker'
_publ_section_title
;
A mixed-valence bis(diarylamino)stilbene: crystal
structure and comparison of electronic coupling with biphenyl and tolane
analogues
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b415018j
_journal_year                    2005
_chemical_formula_moiety         'C42 H38 N2 O4'
_chemical_formula_sum            'C42 H38 N2 O4'
_chemical_formula_weight         634.74
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 105.886(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.788(3)
_cell_length_b                   12.557(3)
_cell_length_c                   12.734(3)
_cell_measurement_temperature    120(2)
_cell_volume                     1659.1(7)
_diffrn_ambient_temperature      120(2)
_exptl_crystal_density_diffrn    1.271
_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 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7100978
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
N1 N 0.24781(16) 0.94160(13) 0.09034(14) 0.0439(4) Uani 1 1 d . . .
O1 O 0.42098(15) 1.14729(13) 0.49220(12) 0.0582(4) Uani 1 1 d . . .
O2 O 0.19587(15) 1.20496(12) -0.27111(12) 0.0552(4) Uani 1 1 d . . .
C1 C 0.03687(19) 0.52399(17) 0.04483(17) 0.0403(5) Uani 1 1 d . . .
H1 H 0.0576(18) 0.4825(15) 0.1083(16) 0.044(6) Uiso 1 1 d . . .
C2 C 0.09607(19) 0.62819(16) 0.05301(16) 0.0384(5) Uani 1 1 d . . .
C3 C 0.0819(2) 0.69719(17) -0.03646(18) 0.0401(5) Uani 1 1 d . . .
H3 H 0.0269(17) 0.6749(14) -0.1143(16) 0.038(5) Uiso 1 1 d . . .
C4 C 0.13275(19) 0.79854(17) -0.02435(18) 0.0399(5) Uani 1 1 d . . .
H4 H 0.1207(17) 0.8477(15) -0.0892(15) 0.037(5) Uiso 1 1 d . . .
C5 C 0.20111(19) 0.83790(16) 0.07845(17) 0.0412(5) Uani 1 1 d . . .
C6 C 0.2203(2) 0.76808(17) 0.16679(19) 0.0442(5) Uani 1 1 d . . .
H6 H 0.2708(19) 0.7920(16) 0.2351(17) 0.049(6) Uiso 1 1 d . . .
C7 C 0.1681(2) 0.66697(17) 0.15369(19) 0.0437(5) Uani 1 1 d . . .
H7 H 0.1830(16) 0.6181(14) 0.2183(14) 0.030(5) Uiso 1 1 d . . .
C8 C 0.2925(2) 0.99287(16) 0.19429(17) 0.0422(5) Uani 1 1 d . . .
C9 C 0.2201(2) 0.99478(18) 0.26939(18) 0.0483(6) Uani 1 1 d . . .
H9 H 0.1387(19) 0.9598(15) 0.2534(15) 0.041(6) Uiso 1 1 d . . .
C10 C 0.2663(2) 1.04632(18) 0.36796(19) 0.0503(6) Uani 1 1 d . . .
H10 H 0.210(2) 1.0467(16) 0.4215(17) 0.059(6) Uiso 1 1 d . . .
C11 C 0.3843(2) 1.09784(17) 0.39259(17) 0.0440(5) Uani 1 1 d . . .
C12 C 0.4557(2) 1.09832(18) 0.31810(19) 0.0473(6) Uani 1 1 d . . .
H12 H 0.5365(19) 1.1367(16) 0.3297(15) 0.045(6) Uiso 1 1 d . . .
C13 C 0.4084(2) 1.04587(17) 0.21949(19) 0.0458(5) Uani 1 1 d . . .
H13 H 0.4529(18) 1.0488(15) 0.1648(16) 0.042(6) Uiso 1 1 d . . .
C14 C 0.2363(2) 1.00794(16) -0.00386(16) 0.0399(5) Uani 1 1 d . . .
C15 C 0.3185(2) 0.99691(17) -0.06827(18) 0.0466(6) Uani 1 1 d . . .
H15 H 0.3911(18) 0.9429(16) -0.0496(15) 0.042(6) Uiso 1 1 d . . .
C16 C 0.3072(2) 1.06108(17) -0.15898(18) 0.0447(5) Uani 1 1 d . . .
H16 H 0.3682(18) 1.0509(15) -0.2076(15) 0.044(6) Uiso 1 1 d . . .
C17 C 0.2141(2) 1.13935(16) -0.18363(17) 0.0414(5) Uani 1 1 d . . .
C18 C 0.1312(2) 1.15174(19) -0.11809(19) 0.0496(6) Uani 1 1 d . . .
H18 H 0.0662(19) 1.2059(16) -0.1387(16) 0.049(6) Uiso 1 1 d . . .
C19 C 0.1431(2) 1.08676(19) -0.02938(19) 0.0499(6) Uani 1 1 d . . .
H19 H 0.076(2) 1.0921(16) 0.0164(17) 0.054(6) Uiso 1 1 d . . .
C20 C 0.2754(3) 1.1891(2) -0.3424(2) 0.0566(7) Uani 1 1 d . . .
H20C H 0.366(2) 1.2062(16) -0.3053(16) 0.050(6) Uiso 1 1 d . . .
H20B H 0.237(2) 1.2449(18) -0.4062(19) 0.065(7) Uiso 1 1 d . . .
H20A H 0.262(2) 1.116(2) -0.372(2) 0.077(8) Uiso 1 1 d . . .
C21 C 0.5375(3) 1.2055(3) 0.5173(3) 0.0647(8) Uani 1 1 d . . .
H21C H 0.533(2) 1.258(2) 0.462(2) 0.070(8) Uiso 1 1 d . . .
H21B H 0.612(3) 1.156(2) 0.519(2) 0.086(9) Uiso 1 1 d . . .
H21A H 0.549(2) 1.238(2) 0.589(2) 0.090(9) Uiso 1 1 d . . .
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
N1 C5 1.389(2) . ?
N1 C8 1.432(3) . ?
N1 C14 1.438(3) . ?
O1 C11 1.370(2) . ?
O1 C21 1.413(3) . ?
O2 C17 1.356(2) . ?
O2 C20 1.423(3) . ?
C1 C1 1.343(4) 3_565 ?
C1 C2 1.447(3) . ?
C1 H1 0.936(19) . ?
C2 C7 1.393(3) . ?
C2 C3 1.406(3) . ?
C3 C4 1.378(3) . ?
C3 H3 1.044(19) . ?
C4 C5 1.405(3) . ?
C4 H4 1.010(18) . ?
C5 C6 1.396(3) . ?
C6 C7 1.380(3) . ?
C6 H6 0.94(2) . ?
C7 H7 1.004(17) . ?
C8 C13 1.374(3) . ?
C8 C9 1.391(3) . ?
C9 C10 1.378(3) . ?
C9 H9 0.953(19) . ?
C10 C11 1.386(3) . ?
C10 H10 1.03(2) . ?
C11 C12 1.376(3) . ?
C12 C13 1.386(3) . ?
C12 H12 0.97(2) . ?
C13 H13 0.948(19) . ?
C14 C15 1.370(3) . ?
C14 C19 1.385(3) . ?
C15 C16 1.386(3) . ?
C15 H15 1.01(2) . ?
C16 C17 1.378(3) . ?
C16 H16 1.027(19) . ?
C17 C18 1.389(3) . ?
C18 C19 1.371(3) . ?
C18 H18 0.96(2) . ?
C19 H19 1.05(2) . ?
C20 H20C 0.99(2) . ?
C20 H20B 1.07(2) . ?
C20 H20A 0.99(3) . ?
C21 H21C 0.96(3) . ?
C21 H21B 1.01(3) . ?
C21 H21A 0.98(3) . ?
