Syntheses, spectroscopy, and crystal structures of 3-(4-bromophenyl)-1,5-diphenylformazan and the 3-(4-bromophenyl)-1,5-diphenylverdazyl radical and the crystal structure of the by-product 5-anilino-3-(4-bromophenyl)-1-phenyl-1<i>H</i>-1,2,4-triazole
Schnakenburg, Gregor; Meyer, Andreas; Acta Crystallographica Section E 74 (2018) 292–297; doi:10.1107/S2056989018001913

data_2242373
_publ_section_title
;
 Syntheses, spectroscopy, and crystal structures of
 3-(4-bromophenyl)-1,5-diphenylformazan and the
 3-(4-bromophenyl)-1,5-diphenylverdazyl radical and the crystal structure
 of the by-product
 5-anilino-3-(4-bromophenyl)-1-phenyl-1<i>H</i>-1,2,4-triazole
;
_journal_coeditor_code           LH5869
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              292
_journal_page_last               297
_journal_paper_doi               10.1107/S2056989018001913
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'C20 H15 Br N4'
_chemical_formula_moiety         'C20 H15 Br N4'
_chemical_formula_sum            'C20 H15 Br N4'
_chemical_formula_weight         391.27
_chemical_name_common            AM58NL
_chemical_name_systematic
;
5-Anilino-3-(4-bromophenyl)-1-phenyl-1<i>H</i>-1,2,4-triazole
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
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;
OLEX2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
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;
SAINT (Bruker, 2015)
;
_computing_data_collection
;
APEX2 (Bruker, 2015)
;
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;
SAINT (Bruker, 2015)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
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<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
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;
SHELXL97 (Sheldrick, 2008)
;
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;
SHELXS97 (Sheldrick, 2008)
;
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_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            19450
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_diffrn_reflns_theta_max         27.995
_diffrn_reflns_theta_min         2.966
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.484
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.5834
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2015)
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_description       plank
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.457
_refine_diff_density_min         -0.844
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         3999
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0963
_refine_ls_R_factor_gt           0.0563
_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^)+(0.0408P)^2^+6.8615P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1111
_refine_ls_wR_factor_ref         0.1260
_reflns_number_gt                2708
_reflns_number_total             3999
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_database_code               2242373
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