Synthesis and crystal structure of (<i>E</i>)-2-benzyl-1,3-diphenylisothiouronium iodide
Kang, Sungmin; Kim, Taek Hyeon; Kwak, Chee-Hun; Acta Crystallographica Section E 78 (2022) 51–53; doi:10.1107/S2056989021013086

data_2243945
_publ_section_title
;
 Synthesis and crystal structure of
 (<i>E</i>)-2-benzyl-1,3-diphenylisothiouronium iodide
;
_journal_coeditor_code           HB7997
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              51
_journal_page_last               53
_journal_paper_doi               10.1107/S2056989021013086
_journal_volume                  78
_journal_year                    2022
_chemical_formula_iupac          'C20 H19 N2 S +, I -'
_chemical_formula_moiety         'C20 H19 N2 S +, I -'
_chemical_formula_sum            'C20 H19 I N2 S'
_chemical_formula_weight         446.33
_chemical_name_common
;
(<i>E</i>)-2-Benzyl-1,3-diphenylisothiouronium iodide
;
_chemical_name_systematic
;
<i>N</i>-[(Benzylsulfanyl)(phenylamino)methylidene]anilinium iodide
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                77.2839(12)
_cell_angle_beta                 85.1708(11)
_cell_angle_gamma                74.7224(10)
_cell_formula_units_Z            2
_cell_length_a                   8.6382(3)
_cell_length_b                   9.8182(3)
_cell_length_c                   12.1922(4)
_cell_measurement_reflns_used    9837
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      28.33
_cell_measurement_theta_min      2.45
_cell_volume                     972.65(6)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX2 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
Ortep-3 for Windows (Farrugia, 2012) and Mercury (Macrae <i>et al.</i>,
2020)
;
_computing_publication_material
;
SHELXTL ((Sheldrick, 2008))
;
_computing_structure_refinement
;
<i>SHELXL2014/7</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXTL (Sheldrick, 2008)
;
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'PHOTON 100 CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_av_unetI/netI     0.0131
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            31969
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.343
_diffrn_reflns_theta_min         2.197
_exptl_absorpt_coefficient_mu    1.757
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6487
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2016)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_description       Block
_exptl_crystal_F_000             444
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.150
_refine_diff_density_max         1.434
_refine_diff_density_min         -1.035
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     225
_refine_ls_number_reflns         4853
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0271
_refine_ls_R_factor_gt           0.0253
_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^)+(0.0253P)^2^+0.8267P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0612
_refine_ls_wR_factor_ref         0.0625
_reflns_number_gt                4594
_reflns_number_total             4853
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7997sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2243945.cif.'
_cod_original_cell_volume        972.66(6)
_cod_database_code               2243945
_cod_database_fobs_code          2243945
_shelx_estimated_absorpt_t_min   0.648
_shelx_estimated_absorpt_t_max   0.779
_shelx_hkl_checksum              32380
_shelx_res_checksum              2923