(<i>Z</i>)-2-Phenyl-3-(2,2':5',2''-terthiophen-3'-yl)acrylonitrile
Wagner, Paweł; Officer, David L.; Kubicki, Maciej; Acta Crystallographica Section E 63 (2007) o3054–o3055; doi:10.1107/S1600536807025366

data_2214341
_publ_section_title
;
 (<i>Z</i>)-2-Phenyl-3-(2,2':5',2''-terthiophen-3'-yl)acrylonitrile
;
_journal_coeditor_code           LX2015
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3054
_journal_page_last               o3055
_journal_paper_doi               10.1107/S1600536807025366
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C21 H13 N S3'
_chemical_formula_moiety         'C21 H13 N S3'
_chemical_formula_sum            'C21 H13 N S3'
_chemical_formula_weight         375.50
_chemical_name_systematic
;
(2Z)-2-Phenyl-3-(2,2':5',2''-terthiophen-3'-yl)acrylonitrile
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 111.300(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.1670(10)
_cell_length_b                   19.564(2)
_cell_length_c                   10.4240(10)
_cell_measurement_reflns_used    2212
_cell_measurement_temperature    173.0(10)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      5
_cell_volume                     1741.8(3)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Bruker, 1996)'
_computing_data_reduction        XSCANS
_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      173.0(10)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.1493
_diffrn_reflns_av_sigmaI/netI    0.1357
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            10129
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    0.428
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.561
_refine_diff_density_min         -0.677
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     233
_refine_ls_number_reflns         3054
_refine_ls_number_restraints     51
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.1199
_refine_ls_R_factor_gt           0.0662
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.05P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1374
_refine_ls_wR_factor_ref         0.1531
_reflns_number_gt                1861
_reflns_number_total             3054
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lx2015.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 2~1~/c'
_cod_database_code               2214341
_cod_database_fobs_code          2214341