1-Benzyl-2-(4-chlorophenyl)-4,5-diphenyl-1<i>H</i>-imidazole
Ghoranneviss, Mahmood; Mohammadi Ziarani, Ghodsi; Abbasi, Alireza; Hantehzadeh, Mohammad Reza; Farahani, Zahra; Acta Crystallographica Section E 64 (2008) o1233–; doi:10.1107/S1600536808016802

data_2218610
_publ_section_title
;
 1-Benzyl-2-(4-chlorophenyl)-4,5-diphenyl-1<i>H</i>-imidazole
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1233
_journal_paper_doi               10.1107/S1600536808016802
_journal_volume                  64
_journal_year                    2008
_chemical_formula_moiety         'C28 H21 Cl N2'
_chemical_formula_sum            'C28 H21 Cl N2'
_chemical_formula_weight         420.92
_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                87.169(13)
_cell_angle_beta                 76.704(12)
_cell_angle_gamma                87.842(13)
_cell_formula_units_Z            2
_cell_length_a                   7.4880(11)
_cell_length_b                   9.2711(16)
_cell_length_c                   16.049(3)
_cell_measurement_reflns_used    6987
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      29.77
_cell_measurement_theta_min      1.15
_cell_volume                     1082.6(3)
_computing_cell_refinement       'X-Area Software (Stoe & Cie, 1997)'
_computing_data_collection       'X-Area Software (Stoe & Cie, 1997)'
_computing_data_reduction        'X-Area Software (Stoe & Cie, 1997)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2001)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      290(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'STOE IPDS-II'
_diffrn_measurement_method       'Area detector - phi oscillation'
_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  0.0342
_diffrn_reflns_av_sigmaI/netI    0.0492
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8769
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.20
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.194
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             440
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.130
_refine_diff_density_min         -0.201
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.938
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     288
_refine_ls_number_reflns         4246
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.938
_refine_ls_R_factor_all          0.0773
_refine_ls_R_factor_gt           0.0411
_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^)+(0.0457P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0817
_refine_ls_wR_factor_ref         0.0903
_reflns_number_gt                2814
_reflns_number_total             4246
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2715.cif
_cod_data_source_block           I
_cod_database_code               2218610
_cod_database_fobs_code          2218610