2-[4,5-Bis(4-bromophenyl)-1-(4-<i>tert</i>-butylphenyl)-1<i>H</i>-imidazol-2-yl]-4,6-dichlorophenol
Devika, S.; Shraddha, K. N.; Begum, Noor Shahina; IUCrData 4 (2019) x191672–; doi:10.1107/S2414314619016729

data_1556734
_publ_section_title
;
 2-[4,5-Bis(4-bromophenyl)-1-(4-<i>tert</i>-butylphenyl)-1<i>H</i>-imidazol-2-yl]-4,6-dichlorophenol
;
_journal_coeditor_code           HB4331
_journal_issue                   12
_journal_name_full               IUCrData
_journal_page_first              x191672
_journal_paper_doi               10.1107/S2414314619016729
_journal_volume                  4
_journal_year                    2019
_chemical_formula_iupac          'C31 H24 Br2 Cl2 N2 O'
_chemical_formula_moiety         'C31 H24 Br2 Cl2 N2 O'
_chemical_formula_sum            'C31 H24 Br2 Cl2 N2 O'
_chemical_formula_weight         671.24
_chemical_name_systematic
2-[4,5-Bis(4-bromophenyl)-1-(4-<i>tert</i>-butylphenyl)-1<i>H</i>-imidazol-2-yl]-4,6-dichlorophenol
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 102.478(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.7619(5)
_cell_length_b                   12.7435(4)
_cell_length_c                   28.2194(8)
_cell_measurement_reflns_used    3839
_cell_measurement_temperature    373(2)
_cell_measurement_theta_max      21.999
_cell_measurement_theta_min      1.983
_cell_volume                     6236.5(3)
_computing_cell_refinement
;
SAINT-Plus (Bruker, 1998)
;
_computing_data_collection
;
SMART (Bruker, 1998)
;
_computing_data_reduction
;
SAINT-Plus (Bruker, 1998)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
<i>CAMERON</i> (Watkin <i>et al.</i>,  1996)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXLT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      373(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_unetI/netI     0.0193
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            38305
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.983
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.796
_exptl_absorpt_correction_T_max  0.676
_exptl_absorpt_correction_T_min  0.646
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 1998)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2688
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.140
_refine_diff_density_max         2.031
_refine_diff_density_min         -0.534
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.153
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         3839
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.153
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0636
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1772P)^2^+7.3582P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2299
_refine_ls_wR_factor_ref         0.2393
_reflns_number_gt                3305
_reflns_number_total             3839
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4331sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1556734
_cod_database_fobs_code          1556734
_shelx_estimated_absorpt_t_min   0.663
_shelx_estimated_absorpt_t_max   0.696
_shelx_hkl_checksum              2215
_shelx_res_checksum              73406