data_3000493
loop_
_publ_author_name
'Zhanina Petkova'
'Rusi Rusew'
'Boris Shivachev'
'Vanya Kurteva'
_journal_name_full               'To be published in Molecules'
_chemical_formula_sum            'C8 H10 N4 S4'
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 113.270(2)
_cell_angle_gamma                90
_cell_length_a                   12.3542(11)
_cell_length_b                   5.4771(5)
_cell_length_c                   9.8294(8)
_cell_measurement_temperature    295.00
_cell_volume                     611.00(9)
_diffrn_ambient_temperature      295.00
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0392
_refine_ls_wR_factor_gt          0.0986
_refine_ls_wR_factor_ref         0.1007
_cod_database_code               3000493
_cod_hold_until_date             2025-02-17
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
? ? ? ?
