1-[(2-Bromophenyl)diphenylmethyl]-3-(trifluoromethyl)-1H-pyrazole–1-(triphenylmethyl)-3-(trifluoromethyl)-1H-pyrazole (0.638:0.362)
Guseinov, Firudin I.; Samigullina, Aida I.; Hökelek, Tuncer; Hamidov, Sahil Z.; Lasri, Jamal; Hasanov, Khudayar I.; Javadzade, Tahir A.; Belay, Alebel N.; IUCrData 10 (2025) x250466–; doi:10.1107/S2414314625004663

data_1574929
_publ_section_title
;
 1-[(2-Bromophenyl)diphenylmethyl]-3-(trifluoromethyl)-1H-pyrazole--1-(triphenylmethyl)-3-(trifluoromethyl)-1H-pyrazole
 (0.638:0.362)
;
_journal_coeditor_code           HB4519
_journal_issue                   6
_journal_name_full               IUCrData
_journal_page_first              x250466
_journal_paper_doi               10.1107/S2414314625004663
_journal_volume                  10
_journal_year                    2025
_chemical_formula_iupac
'0.64(C23 H16 Br1 F3 N2), 0.36(C23 H17 F3 N2)'
_chemical_formula_moiety
'C14.72 H10.24 Br0.64 F1.92 N1.28, C8.28 H6.12 F1.08 N0.72'
_chemical_formula_sum            'C23 H16.36 Br0.64 F3 N2'
_chemical_formula_weight         428.88
_chemical_name_systematic
;
1-[(2-Bromophenyl)diphenylmethyl]-3-(trifluoromethyl)-1<i>H</i>-pyrazole;
1-(triphenylmethyl)-3-(trifluoromethyl)-1<i>H</i>-pyrazole
;
_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     dual
_audit_creation_method           SHELXL-2019/2
_cell_angle_alpha                95.3496(16)
_cell_angle_beta                 91.0661(16)
_cell_angle_gamma                103.5919(17)
_cell_formula_units_Z            2
_cell_length_a                   8.84082(17)
_cell_length_b                   9.48683(18)
_cell_length_c                   11.6797(2)
_cell_measurement_reflns_used    14043
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      80.3540
_cell_measurement_theta_min      3.7950
_cell_volume                     947.18(3)
_computing_cell_refinement
;
CrysAlisPro 1.171.43.117a (Rigaku OD, 2024)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2024)
;
_computing_data_reduction
;
CrysAlisPro 1.171.43.117a (Rigaku OD, 2024)
;
_computing_structure_refinement
;
<i>SHELXL2019/2</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2014/5</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_unetI/netI     0.0205
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            21061
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.633
_diffrn_reflns_theta_min         3.804
_exptl_absorpt_coefficient_mu    2.422
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.310
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2024)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_description       prism
_exptl_crystal_F_000             436
_exptl_crystal_size_max          0.460
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.780
_refine_diff_density_min         -0.285
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         4105
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0371
_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^)+(0.0432P)^2^+0.8880P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0948
_refine_ls_wR_factor_ref         0.0952
_reflns_number_gt                4012
_reflns_number_total             4105
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4519.cif
_cod_data_source_block           I
_cod_database_code               1574929
_shelx_estimated_absorpt_t_min   0.402
_shelx_estimated_absorpt_t_max   0.698
_shelx_hkl_checksum              58400
_shelx_res_checksum              20963