2,5-Bis(2-cyano-2-thienylvinyl)thiophene
Wagner, Paweł; Officer, David L.; Kubicki, Maciej; Acta Crystallographica Section E 62 (2006) o5931–o5932; doi:10.1107/S1600536806050100

data_2211372
_publ_section_title
;
 2,5-Bis(2-cyano-2-thienylvinyl)thiophene
;
_journal_coeditor_code           DN2097
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o5931
_journal_page_last               o5932
_journal_paper_doi               10.1107/S1600536806050100
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C18 H10 N2 S3'
_chemical_formula_moiety         'C18 H10 N2 S3'
_chemical_formula_sum            'C18 H10 N2 S3'
_chemical_formula_weight         350.46
_chemical_name_systematic
;
2,5-bis(2-cyano-2-thienylvinyl)thiophene
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.379(2)
_cell_length_b                   12.651(2)
_cell_length_c                   20.421(4)
_cell_measurement_reflns_used    2112
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      22
_cell_measurement_theta_min      3
_cell_volume                     3198.1(10)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1996)'
_computing_data_reduction        'SHELXTL (Bruker, 1997)'
_computing_molecular_graphics
'Stereochemical Workstation Operation Manual (Siemens, 1989)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker P4 CCD'
_diffrn_measurement_method       \w
_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  0.0377
_diffrn_reflns_av_sigmaI/netI    0.0278
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            17718
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.42
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    0.462
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.206
_refine_diff_density_min         -0.362
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         3269
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0406
_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/[\s^2^(Fo^2^)+(0.0326P)^2^+2.6519P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0866
_refine_ls_wR_factor_ref         0.0947
_reflns_number_gt                2672
_reflns_number_total             3269
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2097.cif
_cod_data_source_block           I
_cod_database_code               2211372
_cod_database_fobs_code          2211372