2-[1-(4-<i>tert</i>-Butylphenyl)-4,5-diphenyl-1<i>H</i>-imidazol-2-yl]-4,6-dichlorophenol
Shraddha, K. N.; Begum, Noor Shahina; IUCrData 5 (2020) x200870–; doi:10.1107/S2414314620008706

data_1558657
_publ_section_title
;
 2-[1-(4-<i>tert</i>-Butylphenyl)-4,5-diphenyl-1<i>H</i>-imidazol-2-yl]-4,6-dichlorophenol
;
_journal_coeditor_code           HB4352
_journal_issue                   7
_journal_name_full               IUCrData
_journal_page_first              x200870
_journal_paper_doi               10.1107/S2414314620008706
_journal_volume                  5
_journal_year                    2020
_chemical_formula_iupac          'C31 H26 Cl2 N2 O'
_chemical_formula_moiety         'C31 H26 Cl2 N2 O'
_chemical_formula_sum            'C31 H26 Cl2 N2 O'
_chemical_formula_weight         513.44
_chemical_name_systematic
2-[1-(4-<i>tert</i>-Butylphenyl)-4,5-diphenyl-1<i>H</i>-imidazol-2-yl]-4,6-dichlorophenol
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                77.474(6)
_cell_angle_beta                 85.686(6)
_cell_angle_gamma                80.742(6)
_cell_formula_units_Z            2
_cell_length_a                   9.8084(10)
_cell_length_b                   11.6806(11)
_cell_length_c                   12.0754(13)
_cell_measurement_reflns_used    4634
_cell_measurement_temperature    446(2)
_cell_measurement_theta_max      30.817
_cell_measurement_theta_min      3.290
_cell_volume                     1331.8(2)
_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
;
SHELXL2018 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      446(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0369
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            19148
_diffrn_reflns_theta_full        24.996
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_min         3.290
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.270
_exptl_absorpt_correction_T_max  0.960
_exptl_absorpt_correction_T_min  0.862
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 1998)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_description       needle
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.453
_refine_diff_density_min         -0.509
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         4634
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.140
_refine_ls_R_factor_all          0.0790
_refine_ls_R_factor_gt           0.0634
_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^)+(0.1532P)^2^+0.0304P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1978
_refine_ls_wR_factor_ref         0.2212
_reflns_number_gt                3610
_reflns_number_total             4634
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4352sup1.cif
_cod_data_source_block           I
_cod_database_code               1558657
_cod_database_fobs_code          1558657
_shelx_estimated_absorpt_t_min   0.961
_shelx_estimated_absorpt_t_max   0.968
_shelx_hkl_checksum              80013
_shelx_res_checksum              74341