1-Benzyl-2-phenyl-1<i>H</i>-benzimidazole–4,4'-(cyclohexane-1,1-diyl)diphenol (1/1)
Ge, Chunhua; Zhang, Rui; Zhang, Xiangdong; Li, Su; Acta Crystallographica Section E 67 (2011) o1829–; doi:10.1107/S1600536811024007

data_2230601
_publ_section_title
;
 1-Benzyl-2-phenyl-1<i>H</i>-benzimidazole--4,4'-(cyclohexane-1,1-diyl)diphenol
 (1/1)
;
_journal_coeditor_code           CV5112
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1829
_journal_paper_doi               10.1107/S1600536811024007
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C20 H16 N2, C18 H20 O2'
_chemical_formula_moiety         'C20 H16 N2, C18 H20 O2'
_chemical_formula_sum            'C38 H36 N2 O2'
_chemical_formula_weight         552.69
_chemical_name_systematic
;
1-Benzyl-2-phenyl-1<i>H</i>-benzimidazole--4,4'-(cyclohexane-1,1-diyl)diphenol
(1/1)
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.518(5)
_cell_angle_beta                 94.156(5)
_cell_angle_gamma                108.605(5)
_cell_formula_units_Z            2
_cell_length_a                   10.448(3)
_cell_length_b                   10.853(3)
_cell_length_c                   14.462(4)
_cell_measurement_reflns_used    184
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.64
_cell_measurement_theta_min      2.51
_cell_volume                     1499.4(7)
_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
'SHELXL97 (Sheldrick, 2008), PLATON (Spek, 2009) and WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_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  0.0232
_diffrn_reflns_av_sigmaI/netI    0.0553
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8312
_diffrn_reflns_theta_full        26.04
_diffrn_reflns_theta_max         26.04
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.982
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             588
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.192
_refine_diff_density_min         -0.195
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         5714
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.1056
_refine_ls_R_factor_gt           0.0691
_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^)+(0.0378P)^2^+0.5518P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1258
_refine_ls_wR_factor_ref         0.1400
_reflns_number_gt                3748
_reflns_number_total             5714
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv5112.cif
_cod_data_source_block           I
_cod_original_cell_volume        1499.5(7)
_cod_database_code               2230601
_cod_database_fobs_code          2230601