data_3000486
loop_
_publ_author_name
'Rakovský, Erik'
'Hrobárik, Peter'
_journal_name_full               'To be published'
_chemical_formula_sum            'C47 H31 Cl3 N4 S'
_chemical_name_systematic
4,7-bis[(4-(N,N-diphenylamino)phenylethynyl]benzo[1,2,3]thiadiazole
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   10.3123(1)
_cell_length_b                   15.4065(2)
_cell_length_c                   24.0862(4)
_cell_measurement_temperature    100
_cell_volume                     3826.73(9)
_diffrn_ambient_temperature      100
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_refine_ls_goodness_of_fit_ref   1.0314
_refine_ls_R_factor_all          0.0749
_refine_ls_R_factor_gt           0.0654
_refine_ls_wR_factor_gt          0.1791
_refine_ls_wR_factor_ref         0.1896
_cod_database_code               3000486
_cod_hold_until_date             2024-07-25
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
? ? ? ?
