1,2-Diphenyl-1<i>H</i>-benzimidazole
Rosepriya, S.; Thiruvalluvar, A.; Jayamoorthy, K.; Jayabharathi, J.; Öztürk Yildirim, Sema; Butcher, R. J.; Acta Crystallographica Section E 68 (2012) o3283–; doi:10.1107/S1600536812044960

data_2236907
_publ_section_title
;
 1,2-Diphenyl-1<i>H</i>-benzimidazole
;
_journal_coeditor_code           HG5265
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3283
_journal_paper_doi               10.1107/S1600536812044960
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C19 H14 N2'
_chemical_formula_moiety         'C19 H14 N2'
_chemical_formula_structural     'C19 H14 N2'
_chemical_formula_sum            'C19 H14 N2'
_chemical_formula_weight         270.32
_chemical_melting_point          380
_chemical_name_common            1H-benzimidazole
_chemical_name_systematic
;
1,2-Diphenyl-1<i>H</i>-benzimidazole
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 106.205(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.1878(3)
_cell_length_b                   16.6399(4)
_cell_length_c                   17.4959(5)
_cell_measurement_reflns_used    6755
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      37.6864
_cell_measurement_theta_min      3.4395
_cell_volume                     2848.13(14)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2012)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2012)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2012)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and PLATON (Spek, 2009)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'Agilent Xcalibur Ruby Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_sigmaI/netI    0.0289
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            25253
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         37.78
_diffrn_reflns_theta_min         3.45
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  0.9743
_exptl_absorpt_correction_T_min  0.9565
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2012)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.519
_refine_diff_density_min         -0.252
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         7296
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0521
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_max_lt       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^)+(0.0630P)^2^+1.1529P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1275
_refine_ls_wR_factor_ref         0.1369
_reflns_number_gt                5803
_reflns_number_total             7296
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg5265.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2236907
_cod_database_fobs_code          2236907