Structure of 5-[1-(diaminomethylenehydrazono)ethyl]-4-methyl-2-methylthiopyrimidine
Cousson, A.; Nectoux, F.; Bachet, B.; Kokel, B.; Hubert-Habart, M.; Acta Crystallographica Section C 49 (1993) 1670–1673; doi:10.1107/S0108270193002367

data_2001405
_publ_section_title
;
 Structure of
 5-[1-(diaminomethylenehydrazono)ethyl]-4-methyl-2-methylthiopyrimidine
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1670
_journal_page_last               1673
_journal_paper_doi               10.1107/S0108270193002367
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C9 H14 N6 S'
_chemical_formula_weight         238.313
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 113.7(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.231(9)
_cell_length_b                   9.955(6)
_cell_length_c                   7.611(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      26.4
_cell_measurement_theta_min      23.0
_cell_volume                     1195(5)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1024
_diffrn_reflns_theta_max         66
_diffrn_standards_decay_%        0.007
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    2.24
_exptl_absorpt_correction_T_max  1.539
_exptl_absorpt_correction_T_min  0.750
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.13
_refine_diff_density_min         -0.23
_refine_ls_extinction_coef       7.2(8)
_refine_ls_extinction_method     'Larson (1969)'
_refine_ls_goodness_of_fit_obs   0.93
_refine_ls_hydrogen_treatment    'refall (one U~eq~ for all H atoms)'
_refine_ls_number_parameters     190
_refine_ls_number_reflns         908
_refine_ls_R_factor_obs          0.0384
_refine_ls_shift/esd_max         0.11
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.0364
_reflns_number_observed          908
_reflns_number_total             1024
_reflns_observed_criterion       I>=3\s(I)
_cod_data_source_file            du1035.cif
_cod_data_source_block           du1035_structure_1_of_1
_cod_original_cell_volume        1196.0(10)
_cod_original_formula_sum        'C9 H14 N6 S1'
_cod_database_code               2001405