1-(4-Methylbenzyl)-2-(4-methylphenyl)-1<i>H</i>-benzimidazole
Rosepriya, S.; Thiruvalluvar, A.; Jayamoorthy, K.; Jayabharathi, J.; Linden, Anthony; Acta Crystallographica Section E 67 (2011) o3519–; doi:10.1107/S160053681105077X

data_2232972
_publ_section_title
;
 1-(4-Methylbenzyl)-2-(4-methylphenyl)-1<i>H</i>-benzimidazole
;
_journal_coeditor_code           TK5028
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3519
_journal_paper_doi               10.1107/S160053681105077X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C22 H20 N2'
_chemical_formula_moiety         'C22 H20 N2'
_chemical_formula_structural     'C22 H20 N2'
_chemical_formula_sum            'C22 H20 N2'
_chemical_formula_weight         312.40
_chemical_melting_point          387
_chemical_name_common            benzimidazole
_chemical_name_systematic
;
1-(4-Methylbenzyl)-2-(4-methylphenyl)-1<i>H</i>-benzimidazole
;
_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                84.437(2)
_cell_angle_beta                 81.536(2)
_cell_angle_gamma                76.165(2)
_cell_formula_units_Z            4
_cell_length_a                   9.6610(2)
_cell_length_b                   10.2900(2)
_cell_length_c                   17.7271(3)
_cell_measurement_reflns_used    25997
_cell_measurement_temperature    160.0(10)
_cell_measurement_theta_max      76.4619
_cell_measurement_theta_min      2.5231
_cell_volume                     1689.02(6)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'
_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    'SIR2002 (Burla <i>et al.</i>, 2003)'
_diffrn_ambient_temperature      160.0(10)
_diffrn_detector_area_resol_mean 10.3801
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Agilent SuperNova dual radiation CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0216
_diffrn_reflns_av_sigmaI/netI    0.0132
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            35399
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         76.66
_diffrn_reflns_theta_min         2.53
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.553
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.33351
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2011)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.243
_refine_diff_density_min         -0.244
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         6985
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0394
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_max_lt       0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0544P)^2^+0.4504P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1017
_refine_ls_wR_factor_ref         0.1042
_reflns_number_gt                6452
_reflns_number_total             6985
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk5028.cif
_cod_data_source_block           I
_cod_database_code               2232972
_cod_database_fobs_code          2232972