The impact of vinylene bridges and side chain alkyl groups on the solid state structures of tricyanovinyl-substituted thiophenes
Pham, Phuong-Truc T.; Young, Victor G.; Bader, Mamoun M.; CrystEngComm 20 (2018) 128–; doi:10.1039/C7CE01574G

data_7229630
_publ_section_title
;
 The impact of vinylene bridges and side chain alkyl groups on the solid
 state structures of tricyanovinyl-substituted thiophenes
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              128
_journal_paper_doi               10.1039/C7CE01574G
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety         'C31 H39 N3 S2'
_chemical_formula_sum            'C31 H39 N3 S2'
_chemical_formula_weight         517.77
_chemical_name_common            3
_chemical_name_systematic
;         
(E)-2-(3,4-dibu-tyl-5-(2-(3,4-dibutylthiophen-2-yl)vinyl)thiophen-2-yl)
ethene-1,1,2-tricarbo-nitrile
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2017-11-08 deposited with the CCDC.
2017-11-29 downloaded from the CCDC.
;
_cell_angle_alpha                73.912(3)
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_cell_angle_gamma                70.835(3)
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_cell_volume                     1437.4(4)
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_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Siemnes SMART-1K CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0530
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_diffrn_reflns_point_group_measured_fraction_full 0.993
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_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0785P)^2^+0.2168P] where P=(Fo^2^+2Fc^2^)/3'
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_refine_ls_wR_factor_ref         0.1611
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3751
_reflns_number_total             5413
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments
'Adding full bibliography for 7229628--7229630.cif.'
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