Crystal Structure of 1,3,5-Trimethyl-5-phenyl-2,4,6(1H,3H,5H)-pyrimidinetrithione
TAKECHI, Haruko; KUBO, Kanji; TAKAHASHI, Hajime; MATSUMOTO, Taisuke; X-ray Structure Analysis Online 26 (2010) 5–; doi:10.2116/xraystruct.26.5

data_1551762
_publ_section_title
;
 Crystal Structure of
 1,3,5-Trimethyl-5-phenyl-2,4,6(1H,3H,5H)-pyrimidinetrithione
;
_journal_name_full               'X-ray Structure Analysis Online'
_journal_page_first              5
_journal_paper_doi               10.2116/xraystruct.26.5
_journal_volume                  26
_journal_year                    2010
_chemical_formula_moiety         'C13 H14 N2 S3 '
_chemical_formula_sum            'C13 H14 N2 S3'
_chemical_formula_weight         294.45
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                80.248(11)
_cell_angle_beta                 80.896(11)
_cell_angle_gamma                75.404(10)
_cell_formula_units_Z            4
_cell_length_a                   8.875(3)
_cell_length_b                   11.682(4)
_cell_length_c                   13.957(4)
_cell_measurement_reflns_used    2688
_cell_measurement_temperature    123.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.3
_cell_volume                     1369.9(8)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR2002
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.028
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16578
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.523
_exptl_absorpt_correction_T_max  0.924
_exptl_absorpt_correction_T_min  0.867
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             616.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.72
_refine_diff_density_min         -0.45
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     326
_refine_ls_number_reflns         6226
_refine_ls_R_factor_gt           0.0372
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0409P)^2^+1.2491P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0949
_reflns_number_gt                5582
_reflns_number_total             6226
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            26_5_1.cif
_cod_data_source_block           '__kk0508g'
_cod_original_cell_volume        1369.9(7)
_cod_original_formula_sum        'C13 H14 N2 S3 '
_cod_database_code               1551762