#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/10/10/4101091.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_4101091
loop_
_publ_author_name
'Wang, Changsheng'
'Pålsson, Lars-Olof'
'Batsanov, Andrei S.'
'Bryce, Martin R.'
_publ_section_title
;
Molecular wires comprising π-extended ethynyl- and
butadiynyl-2,5-diphenyl-1,3,4-oxadiazole derivatives:
synthesis, redox, structural and optoelectronic properties.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja0577600
_journal_year                    2006
_chemical_formula_moiety         'C40 H31 N3 O'
_chemical_formula_sum            'C40 H31 N3 O'
_chemical_formula_weight         569.68
_chemical_melting_point          431.05
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                105.15(1)
_cell_angle_beta                 107.81(1)
_cell_angle_gamma                105.96(1)
_cell_formula_units_Z            2
_cell_length_a                   9.827(1)
_cell_length_b                   12.841(3)
_cell_length_c                   14.572(3)
_cell_measurement_temperature    120(2)
_cell_volume                     1558.7(5)
_diffrn_ambient_temperature      120(2)
_exptl_crystal_density_diffrn    1.214
_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 

The following automatic conversions were performed:

'_chemical_melting_point' value '157.9\% C' was changed to '431.05' -
it was converted from degrees Celsius(C) to Kelvins(K).

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4101091
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
O O 0.98394(11) 0.35262(8) 0.58508(7) 0.0236(2) Uani 1 1 d . . .
C1 C 0.94144(16) 0.44406(12) 0.61620(11) 0.0232(3) Uani 1 1 d . . .
C2 C 1.08442(15) 0.35943(12) 0.67739(10) 0.0230(3) Uani 1 1 d . . .
C3 C 0.50435(17) 0.53474(13) 0.32216(11) 0.0273(3) Uani 1 1 d . . .
C4 C 0.41288(17) 0.56101(12) 0.26644(11) 0.0275(3) Uani 1 1 d . . .
C5 C 0.31156(17) 0.59330(12) 0.20302(11) 0.0279(3) Uani 1 1 d . . .
C6 C 0.22336(16) 0.62413(12) 0.14948(11) 0.0273(3) Uani 1 1 d . . .
C7 C 1.41733(18) 0.05038(13) 0.67566(12) 0.0313(3) Uani 1 1 d . . .
C8 C 1.5140(2) 0.06054(16) 0.78469(14) 0.0390(4) Uani 1 1 d . . .
H8A H 1.5857 0.1418 0.8263 0.052(3) Uiso 1 1 d R . .
H8B H 1.5726 0.0105 0.7794 0.052(3) Uiso 1 1 d R . .
H8C H 1.4452 0.0358 0.8180 0.052(3) Uiso 1 1 d R . .
C9 C 1.52922(19) 0.09331(15) 0.62710(13) 0.0359(4) Uani 1 1 d . . .
H9A H 1.5952 0.1760 0.6682 0.046(3) Uiso 1 1 d R . .
H9B H 1.4697 0.0837 0.5559 0.046(3) Uiso 1 1 d R . .
H9C H 1.5939 0.0475 0.6262 0.046(3) Uiso 1 1 d R . .
C10 C 1.3117(2) -0.07868(15) 0.60944(17) 0.0501(5) Uani 1 1 d . . .
H10A H 1.3746 -0.1259 0.6085 0.056(3) Uiso 1 1 d R . .
H10B H 1.2544 -0.0867 0.5383 0.056(3) Uiso 1 1 d R . .
H10C H 1.2387 -0.1055 0.6393 0.056(3) Uiso 1 1 d R . .
C11 C 0.83119(16) 0.46645(12) 0.53862(11) 0.0234(3) Uani 1 1 d . . .
C12 C 0.77421(16) 0.40044(12) 0.43222(11) 0.0248(3) Uani 1 1 d . . .
H12 H 0.8087 0.3405 0.4092 0.030 Uiso 1 1 d R . .
C13 C 0.66754(16) 0.42238(12) 0.36019(11) 0.0255(3) Uani 1 1 d . . .
H13 H 0.6300 0.3779 0.2881 0.031 Uiso 1 1 d R . .
C14 C 0.61535(16) 0.51041(12) 0.39397(11) 0.0251(3) Uani 1 1 d . . .
C15 C 0.67439(18) 0.57680(13) 0.50056(12) 0.0302(3) Uani 1 1 d . . .
H15 H 0.6405 0.6371 0.5238 0.036 Uiso 1 1 d R . .
C16 C 0.78130(18) 0.55554(13) 0.57233(11) 0.0291(3) Uani 1 1 d . . .
H16 H 0.8209 0.6014 0.6443 0.035 Uiso 1 1 d R . .
C21 C 1.15836(15) 0.27515(12) 0.67630(10) 0.0226(3) Uani 1 1 d . . .
C22 C 1.25518(16) 0.27762(13) 0.77032(11) 0.0254(3) Uani 1 1 d . . .
H22 H 1.2666 0.3301 0.8342 0.031 Uiso 1 1 d R . .
C23 C 1.33476(16) 0.20371(13) 0.77074(11) 0.0257(3) Uani 1 1 d . . .
H23 H 1.4002 0.2063 0.8352 0.031 Uiso 1 1 d R . .
C24 C 1.32066(16) 0.12571(12) 0.67843(11) 0.0256(3) Uani 1 1 d . . .
C25 C 1.21890(18) 0.12171(13) 0.58476(11) 0.0292(3) Uani 1 1 d . . .
H25 H 1.2045 0.0674 0.5209 0.035 Uiso 1 1 d R . .
C26 C 1.13924(17) 0.19523(13) 0.58325(11) 0.0272(3) Uani 1 1 d . . .
H26 H 1.0715 0.1912 0.5189 0.033 Uiso 1 1 d R . .
C31 C 0.12139(15) 0.66441(12) 0.08851(11) 0.0248(3) Uani 1 1 d . . .
C32 C 0.06341(17) 0.74114(13) 0.13575(11) 0.0279(3) Uani 1 1 d . . .
H32 H 0.0900 0.7650 0.2084 0.033 Uiso 1 1 d R . .
C33 C -0.03213(17) 0.78232(13) 0.07741(11) 0.0275(3) Uani 1 1 d . . .
H33 H -0.0704 0.8346 0.1101 0.033 Uiso 1 1 d R . .
C34 C -0.07260(15) 0.74729(12) -0.02955(11) 0.0228(3) Uani 1 1 d . . .
C35 C -0.01654(16) 0.67061(12) -0.07742(11) 0.0242(3) Uani 1 1 d . . .
H35 H -0.0440 0.6467 -0.1501 0.029 Uiso 1 1 d R . .
C36 C 0.07927(16) 0.62920(12) -0.01890(11) 0.0248(3) Uani 1 1 d . . .
H36 H 0.1167 0.5766 -0.0520 0.030 Uiso 1 1 d R . .
C41 C -0.12887(16) 0.83764(12) -0.15788(11) 0.0243(3) Uani 1 1 d . . .
C42 C -0.23965(17) 0.82699(13) -0.25125(11) 0.0289(3) Uani 1 1 d . . .
H42 H -0.3463 0.7846 -0.2706 0.035 Uiso 1 1 d R . .
C43 C -0.19359(19) 0.87810(14) -0.31529(12) 0.0320(3) Uani 1 1 d . . .
H43 H -0.2697 0.8721 -0.3772 0.038 Uiso 1 1 d R . .
C44 C -0.0386(2) 0.93792(14) -0.29016(12) 0.0341(3) Uani 1 1 d . . .
H44 H -0.0079 0.9725 -0.3345 0.041 Uiso 1 1 d R . .
C45 C 0.07128(19) 0.94631(14) -0.19917(13) 0.0343(3) Uani 1 1 d . . .
H45 H 0.1780 0.9857 -0.1819 0.041 Uiso 1 1 d R . .
C46 C 0.02719(17) 0.89782(13) -0.13315(12) 0.0293(3) Uani 1 1 d . . .
H46 H 0.1038 0.9057 -0.0706 0.035 Uiso 1 1 d R . .
C51 C -0.31562(15) 0.77716(12) -0.08150(10) 0.0236(3) Uani 1 1 d . . .
C52 C -0.37627(17) 0.86271(13) -0.08675(11) 0.0280(3) Uani 1 1 d . . .
H52 H -0.3203 0.9311 -0.0937 0.034 Uiso 1 1 d R . .
C53 C -0.51862(19) 0.84757(15) -0.08175(13) 0.0348(3) Uani 1 1 d . . .
H53 H -0.5600 0.9055 -0.0863 0.042 Uiso 1 1 d R . .
C54 C -0.60059(19) 0.75002(17) -0.06999(13) 0.0391(4) Uani 1 1 d . . .
H54 H -0.6982 0.7404 -0.0672 0.047 Uiso 1 1 d R . .
C55 C -0.53959(18) 0.66567(15) -0.06260(12) 0.0344(3) Uani 1 1 d . . .
H55 H -0.5949 0.5988 -0.0533 0.041 Uiso 1 1 d R . .
C56 C -0.39832(16) 0.67854(13) -0.06864(11) 0.0268(3) Uani 1 1 d . . .
H56 H -0.3577 0.6202 -0.0640 0.032 Uiso 1 1 d R . .
N1 N 1.00792(15) 0.50094(11) 0.71599(9) 0.0283(3) Uani 1 1 d . . .
N2 N 1.10177(15) 0.44490(11) 0.75658(9) 0.0284(3) Uani 1 1 d . . .
N3 N -0.17249(13) 0.78908(11) -0.08977(9) 0.0260(3) Uani 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
O C1 1.3660(16) . ?
O C2 1.3677(16) . ?
C1 N1 1.2947(18) . ?
C1 C11 1.4582(18) . ?
C2 N2 1.2962(18) . ?
C2 C21 1.4595(19) . ?
C3 C4 1.202(2) . ?
C3 C14 1.4292(19) . ?
C4 C5 1.372(2) . ?
C5 C6 1.205(2) . ?
C6 C31 1.4288(19) . ?
C7 C8 1.531(2) . ?
C7 C24 1.532(2) . ?
C7 C9 1.536(2) . ?
C7 C10 1.536(2) . ?
C11 C16 1.3972(19) . ?
C11 C12 1.3989(19) . ?
C12 C13 1.3871(19) . ?
C13 C14 1.4020(19) . ?
C14 C15 1.400(2) . ?
C15 C16 1.381(2) . ?
C21 C26 1.392(2) . ?
C21 C22 1.3952(19) . ?
C22 C23 1.3858(19) . ?
C23 C24 1.392(2) . ?
C24 C25 1.402(2) . ?
C25 C26 1.383(2) . ?
C31 C36 1.399(2) . ?
C31 C32 1.401(2) . ?
C32 C33 1.3797(19) . ?
C33 C34 1.3949(19) . ?
C34 C35 1.3907(19) . ?
C34 N3 1.4249(17) . ?
C35 C36 1.3848(19) . ?
C41 C46 1.394(2) . ?
C41 C42 1.403(2) . ?
C41 N3 1.4122(18) . ?
C42 C43 1.386(2) . ?
C43 C44 1.383(2) . ?
C44 C45 1.386(2) . ?
C45 C46 1.386(2) . ?
C51 C52 1.3944(19) . ?
C51 C56 1.397(2) . ?
C51 N3 1.4181(17) . ?
C52 C53 1.386(2) . ?
C53 C54 1.375(2) . ?
C54 C55 1.387(2) . ?
C55 C56 1.385(2) . ?
N1 N2 1.4043(16) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30659976
