3,3'-Bis(2-thienylmethyl)-4,4'-(butane-1,4-diyl)bis(4,5-dihydro-1<i>H</i>-1,2,4-triazol-5-one)
Ünver, Yasemin; Ustabaş, Reşat; Çoruh, Ufuk; Sancak, Kemal; Vázquez-López, Ezequiel M.; Acta Crystallographica Section E 62 (2006) o3938–o3939; doi:10.1107/S1600536806031898

data_2210354
_publ_section_title
3,3'-Bis(2-thienylmethyl)-4,4'-(butane-1,4-diyl)bis(4,5-dihydro-1<i>H</i>-1,2,4-triazol-5-one)
_journal_coeditor_code           OB2045
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3938
_journal_page_last               o3939
_journal_paper_doi               10.1107/S1600536806031898
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C18 H20 N6 O2 S2'
_chemical_formula_moiety         'C18 H20 N6 O2 S2'
_chemical_formula_sum            'C18 H20 N6 O2 S2'
_chemical_formula_weight         416.54
_chemical_melting_point          .528E-305
_chemical_name_systematic
;
3,3'-Bis(2-thienylmethyl)4,4'-(butane-1,4-diyl)bis(4,5-dihydro-1H-
1,2,4-triazol-5-one)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 95.289(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.6148(15)
_cell_length_b                   7.2699(11)
_cell_length_c                   13.523(2)
_cell_measurement_reflns_used    1491
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.99
_cell_measurement_theta_min      2.13
_cell_volume                     941.2(2)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.960
_diffrn_measured_fraction_theta_max 0.960
_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  0.0607
_diffrn_reflns_av_sigmaI/netI    0.0753
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5511
_diffrn_reflns_theta_full        27.99
_diffrn_reflns_theta_max         27.99
_diffrn_reflns_theta_min         2.13
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.312
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             436
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.255
_refine_diff_density_min         -0.337
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.923
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         2175
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.923
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0434
_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^)+(0.0482P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0956
_refine_ls_wR_factor_ref         0.1022
_reflns_number_gt                1491
_reflns_number_total             2175
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob2045.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2210354
_cod_database_fobs_code          2210354