4-(Diphenylamino)benzaldehyde 4-phenylthiosemicarbazone
Mendoza-Meroño, Rafael; Menéndez-Taboada, Laura; García-Granda, Santiago; Acta Crystallographica Section E 68 (2012) o2402–o2403; doi:10.1107/S160053681203053X

data_2235916
_publ_section_title
;
 4-(Diphenylamino)benzaldehyde 4-phenylthiosemicarbazone
;
_journal_coeditor_code           LR2069
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2402
_journal_page_last               o2403
_journal_paper_doi               10.1107/S160053681203053X
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C26 H22 N4 S'
_chemical_formula_moiety         'C26 H22 N4 S'
_chemical_formula_sum            'C26 H22 N4 S'
_chemical_formula_weight         422.55
_chemical_name_systematic
;
4-(Diphenylamino)benzaldehyde 4-phenylthiosemicarbazone
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 104.094(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.6069(3)
_cell_length_b                   15.2763(3)
_cell_length_c                   11.2778(2)
_cell_measurement_reflns_used    8693
_cell_measurement_temperature    285.4
_cell_measurement_theta_max      75.3222
_cell_measurement_theta_min      2.8903
_cell_volume                     2273.67(8)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2010)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2010)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2010)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 1997) and Mercury (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material
;
WinGX (Farrugia, 1999), PLATON (Spek, 2009), PARST95 (Nardelli,
1995) and
publCIF (Westrip, 2010)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR08 (Burla <i>et al.</i>, 2007)'
_diffrn_ambient_temperature      285.4
_diffrn_detector_area_resol_mean 8.2640
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type
'Oxford Xcalibur diffractometer with Onyx Nova detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Nova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0671
_diffrn_reflns_av_sigmaI/netI    0.0379
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            26370
_diffrn_reflns_theta_full        75.50
_diffrn_reflns_theta_max         75.50
_diffrn_reflns_theta_min         3.35
_diffrn_standards_number         26779
_exptl_absorpt_coefficient_mu    1.410
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72546
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Oxford Diffraction, 2010)'
_exptl_crystal_colour            'dark yellow'
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.1675
_exptl_crystal_size_mid          0.0871
_exptl_crystal_size_min          0.0538
_refine_diff_density_max         0.201
_refine_diff_density_min         -0.291
_refine_ls_extinction_coef       0.0012(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     369
_refine_ls_number_reflns         4623
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0643
_refine_ls_R_factor_gt           0.0491
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0766P)^2^+0.2813P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1335
_refine_ls_wR_factor_ref         0.1490
_reflns_number_gt                3535
_reflns_number_total             4623
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lr2069.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2235916
_cod_database_fobs_code          2235916