4-(4-Bromobenzylideneamino)-1-(diphenylaminomethyl)-3-[1-(4-isobutylphenyl)ethyl]-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
Fun, Hoong-Kun; Jebas, Samuel Robinson; Sujith, K. V.; Patil, P. S.; Kalluraya, B.; Dharmaprakash, S. M; Acta Crystallographica Section E 64 (2008) o1001–o1002; doi:10.1107/S1600536808012713

data_2218360
_publ_section_title
4-(4-Bromobenzylideneamino)-1-(diphenylaminomethyl)-3-[1-(4-isobutylphenyl)ethyl]-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
_journal_coeditor_code           CI2592
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1001
_journal_page_last               o1002
_journal_paper_doi               10.1107/S1600536808012713
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C34 H34 Br N5 S'
_chemical_formula_moiety         'C34 H34 Br N5 S'
_chemical_formula_sum            'C34 H34 Br N5 S'
_chemical_formula_weight         624.63
_chemical_name_common
;
4-(4-Bromobenzylideneamino)-1-(diphenylaminomethyl)-3-[1-(4-
isobutylphenyl)ethyl]-1H-1,2,4-triazole-5(4H)-thione
;
_chemical_name_systematic
;
4-(4-Bromobenzylideneamino)-1-(diphenylaminomethyl)-3-[1-(4-
isobutylphenyl)ethyl]-1H-1,2,4-triazole-5(4H)-thione
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.9660(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.96720(10)
_cell_length_b                   9.78330(10)
_cell_length_c                   28.6210(3)
_cell_measurement_reflns_used    8665
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      29.17
_cell_measurement_theta_min      2.21
_cell_volume                     2952.44(5)
_computing_cell_refinement       'APEX2 (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2003)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0587
_diffrn_reflns_av_sigmaI/netI    0.0678
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            55283
_diffrn_reflns_theta_full        35.39
_diffrn_reflns_theta_max         35.39
_diffrn_reflns_theta_min         1.93
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.496
_exptl_absorpt_correction_T_max  0.684
_exptl_absorpt_correction_T_min  0.623
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.349
_exptl_crystal_size_mid          0.309
_exptl_crystal_size_min          0.274
_refine_diff_density_max         0.462
_refine_diff_density_min         -0.569
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         13248
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0958
_refine_ls_R_factor_gt           0.0438
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0352P)^2^+0.5449P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0841
_refine_ls_wR_factor_ref         0.0984
_reflns_number_gt                7914
_reflns_number_total             13248
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci2592.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2218360
_cod_database_fobs_code          2218360