<i>N</i>-Ethyl-<i>N</i>-phenyl{[ethyl(phenyl)carbamothioyl]disulfanyl}carbothioamide
Ajibade, Peter A.; Ejelonu, Benjamin C.; Omondi, Bernard; Acta Crystallographica Section E 68 (2012) o2182–; doi:10.1107/S1600536812027808

data_2235601
_publ_section_title
;
 <i>N</i>-Ethyl-<i>N</i>-phenyl{[ethyl(phenyl)carbamothioyl]disulfanyl}carbothioamide
;
_journal_coeditor_code           RU2038
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2182
_journal_paper_doi               10.1107/S1600536812027808
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C18 H20 N2 S4'
_chemical_formula_moiety         'C18 H20 N2 S4'
_chemical_formula_sum            'C18 H20 N2 S4'
_chemical_formula_weight         392.6
_chemical_name_systematic
;
<i>N</i>-Ethyl-<i>N</i>-
phenyl{[ethyl(phenyl)carbamothioyl]disulfanyl}carbothioamide
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 115.0390(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.1923(2)
_cell_length_b                   11.5954(2)
_cell_length_c                   12.3762(2)
_cell_measurement_reflns_used    20252
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.54
_cell_measurement_theta_min      2.3
_cell_volume                     1975.31(6)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT-Plus and XPREP (Bruker, 2008)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            19720
_diffrn_reflns_theta_full        28.44
_diffrn_reflns_theta_max         28.44
_diffrn_reflns_theta_min         2.3
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.483
_exptl_absorpt_correction_T_max  0.9310
_exptl_absorpt_correction_T_min  0.8302
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.32
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.398
_refine_diff_density_min         -0.293
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_reflns         2481
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0247
_refine_ls_R_factor_gt           0.024
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0364P)^2^+1.5002P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0662
_refine_ls_wR_factor_ref         0.0675
_reflns_number_gt                2405
_reflns_number_total             2481
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ru2038.cif
_cod_data_source_block           I
_cod_original_cell_volume        1975.31(5)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2235601
_cod_database_fobs_code          2235601