3',5'-Dichloro-<i>N</i>,<i>N</i>-diphenyl-[1,1'-biphenyl]-4-amine
Patel, Dinesh G.; Cox, Jordan M.; Bender, Branden M.; Benedict, Jason B.; IUCrData 6 (2021) x211016–; doi:10.1107/S2414314621010166

data_1564917
_publ_section_title
;
 3',5'-Dichloro-<i>N</i>,<i>N</i>-diphenyl-[1,1'-biphenyl]-4-amine
;
_journal_coeditor_code           HB4393
_journal_issue                   10
_journal_name_full               IUCrData
_journal_page_first              x211016
_journal_paper_doi               10.1107/S2414314621010166
_journal_volume                  6
_journal_year                    2021
_chemical_formula_iupac          'C24 H17 Cl2 N'
_chemical_formula_moiety         'C24 H17 Cl2 N'
_chemical_formula_sum            'C24 H17 Cl2 N'
_chemical_formula_weight         390.28
_chemical_name_common
;
4-(3,5-Dichlorophenyl)-N,N-diphenylaniline
;
_chemical_name_systematic
;
3',5'-Dichloro-<i>N</i>,<i>N</i>-diphenyl-[1,1'-biphenyl]-4-amine
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 110.4472(18)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.5188(11)
_cell_length_b                   7.7744(7)
_cell_length_c                   18.0700(16)
_cell_measurement_reflns_used    6404
_cell_measurement_temperature    90
_cell_measurement_theta_max      32.09
_cell_measurement_theta_min      2.88
_cell_volume                     1911.1(3)
_computing_cell_refinement
;
SAINT (Bruker, 2018)
;
_computing_data_collection
;
APEX3  (Bruker, 2018)
;
_computing_data_reduction
;
SAINT (Bruker, 2018)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
ShelXL (Sheldrick, 2015)
;
_computing_structure_solution
;
<i>olex2.solve</i> (Dolomanov <i>et al.</i>,  2009)
;
_diffrn_ambient_temperature      90
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEXII area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_av_unetI/netI     0.0469
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            18024
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         32.093
_diffrn_reflns_theta_min         1.559
_diffrn_source                   'microfocus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.348
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_correction_T_min  0.6773
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2018)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.451
_refine_diff_density_min         -0.298
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         6318
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0444
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0584P)^2^+0.2620P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1053
_refine_ls_wR_factor_ref         0.1163
_reflns_number_gt                4600
_reflns_number_total             6318
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4393sup1.cif
_cod_data_source_block           I
_cod_database_code               1564917
_shelx_estimated_absorpt_t_min   0.897
_shelx_estimated_absorpt_t_max   0.986
_shelx_hkl_checksum              51733
_shelx_res_checksum              89152
_cod_database_fobs_code 1564917