<i>N</i>-Phenyl-<i>N</i>'-(1,3-thiazol-2-yl)-1,2,3-benzothiadiazole-7-carboxamidine
Li-Li Bao; Zhi-Jin Fan; Hai-Bin Song; Nie Kaisheng; Acta Crystallographica Section E 61 (2005) o3817–o3818; doi:10.1107/S1600536805033210

data_2207331
_publ_section_title
<i>N</i>-Phenyl-<i>N</i>'-(1,3-thiazol-2-yl)-1,2,3-benzothiadiazole-7-carboxamidine
_journal_coeditor_code           RZ6126
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3817
_journal_page_last               o3818
_journal_paper_doi               10.1107/S1600536805033210
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C16 H11 N5 S2'
_chemical_formula_moiety         'C16 H11 N5 S2'
_chemical_formula_sum            'C16 H11 N5 S2'
_chemical_formula_weight         337.42
_chemical_name_systematic
;
N-Phenyl-N'-(1,3-thiazol-2-yl)-1,2,3-benzothiadiazole-7-carboxamidine
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                81.713(3)
_cell_angle_beta                 74.134(3)
_cell_angle_gamma                84.719(3)
_cell_formula_units_Z            2
_cell_length_a                   8.6537(18)
_cell_length_b                   8.8624(18)
_cell_length_c                   10.474(2)
_cell_measurement_reflns_used    1970
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      26.32
_cell_measurement_theta_min      2.33
_cell_volume                     763.4(3)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1999)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART 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  0.0175
_diffrn_reflns_av_sigmaI/netI    0.0298
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3909
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    0.354
_exptl_absorpt_correction_T_max  0.965
_exptl_absorpt_correction_T_min  0.910
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             348
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.151
_refine_diff_density_min         -0.256
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         2678
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0358
_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^)+(0.0553P)^2^+0.161P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0918
_refine_ls_wR_factor_ref         0.1033
_reflns_number_gt                2075
_reflns_number_total             2678
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rz6126.cif
_cod_data_source_block           I
_cod_database_code               2207331
_cod_database_fobs_code          2207331