2,6-Diphenyl-4-(2-thienyl)-1,4-dihydropyridine-3,5-dicarbonitrile
Zhu, Xiao-Tong; Zhang, Ge; Ma, Ning; Acta Crystallographica Section E 65 (2009) o2246–; doi:10.1107/S1600536809033339

data_2223112
_publ_section_title
;
 2,6-Diphenyl-4-(2-thienyl)-1,4-dihydropyridine-3,5-dicarbonitrile
;
_journal_coeditor_code           HK2755
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2246
_journal_paper_doi               10.1107/S1600536809033339
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C23 H15 N3 S'
_chemical_formula_moiety         'C23 H15 N3 S'
_chemical_formula_sum            'C23 H15 N3 S'
_chemical_formula_weight         365.44
_chemical_name_systematic
;
2,6-Diphenyl-4-(2-thienyl)-1,4-dihydropyridine-3,5-dicarbonitrile
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                86.571(2)
_cell_angle_beta                 88.755(2)
_cell_angle_gamma                81.2490(10)
_cell_formula_units_Z            4
_cell_length_a                   11.2726(14)
_cell_length_b                   11.8903(15)
_cell_length_c                   14.5544(17)
_cell_measurement_reflns_used    2139
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.932
_cell_measurement_theta_min      2.29
_cell_volume                     1924.5(4)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0262
_diffrn_reflns_av_sigmaI/netI    0.0671
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10076
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    0.180
_exptl_absorpt_correction_T_max  0.9481
_exptl_absorpt_correction_T_min  0.9316
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.574
_refine_diff_density_min         -0.501
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     524
_refine_ls_number_reflns         6647
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.1233
_refine_ls_R_factor_gt           0.0676
_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^)+(0.0913P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1736
_refine_ls_wR_factor_ref         0.1992
_reflns_number_gt                3520
_reflns_number_total             6647
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2755.cif
_cod_data_source_block           I
_cod_database_code               2223112
_cod_database_fobs_code          2223112