2,3-Bis(thiophen-3-yl)quinoxaline
Crundwell, Guy; de Freitas, Jorge; Acta Crystallographica Section E 69 (2013) o394–; doi:10.1107/S1600536813004248

data_2237562
_publ_section_title
;
 2,3-Bis(thiophen-3-yl)quinoxaline
;
_journal_coeditor_code           SU2562
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o394
_journal_paper_doi               10.1107/S1600536813004248
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C16 H10 N2 S2'
_chemical_formula_moiety         'C16 H10 N2 S2'
_chemical_formula_sum            'C16 H10 N2 S2'
_chemical_formula_weight         294.38
_chemical_melting_point          406
_chemical_name_systematic
;
2,3-Bis(thiophen-3-yl)quinoxaline
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.25(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.966(2)
_cell_length_b                   5.5741(15)
_cell_length_c                   15.629(4)
_cell_measurement_reflns_used    3293
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.9944
_cell_measurement_theta_min      4.1311
_cell_volume                     1376.5(5)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2009)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.1790
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Sapphire3'
_diffrn_measurement_method       '\w scans'
_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  0.0873
_diffrn_reflns_av_sigmaI/netI    0.0518
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            30279
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         32.53
_diffrn_reflns_theta_min         4.15
_exptl_absorpt_coefficient_mu    0.376
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73122
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Oxford Diffraction, 2009)
;
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.39
_refine_diff_density_max         0.439
_refine_diff_density_min         -0.499
_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     181
_refine_ls_number_reflns         4745
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.923
_refine_ls_R_factor_all          0.0979
_refine_ls_R_factor_gt           0.0569
_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^)+(0.1124P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1645
_refine_ls_wR_factor_ref         0.1833
_reflns_number_gt                2660
_reflns_number_total             4745
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su2562.cif
_cod_data_source_block           I
_cod_original_cell_volume        1376.5(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2237562
_cod_database_fobs_code          2237562