5-Nitro-2,3-bis(thiophen-2-yl)quinoxaline
de Freitas, Jorge F.; Brown, Shayne; Oberndorfer, James S.; Crundwell, Guy; IUCrData 5 (2020) x200196–; doi:10.1107/S2414314620001960

data_1557320
_publ_section_title
;
 5-Nitro-2,3-bis(thiophen-2-yl)quinoxaline
;
_journal_coeditor_code           FF4033
_journal_issue                   2
_journal_name_full               IUCrData
_journal_page_first              x200196
_journal_paper_doi               10.1107/S2414314620001960
_journal_volume                  5
_journal_year                    2020
_chemical_absolute_configuration ad
_chemical_formula_iupac          'C16 H9 N3 O2 S2'
_chemical_formula_moiety         'C16 H9 N3 O2 S2'
_chemical_formula_sum            'C16 H9 N3 O2 S2'
_chemical_formula_weight         339.38
_chemical_melting_point          445
_chemical_name_common
;
5-Nitro-2,3-bis(thien-2-yl)quinoxaline
;
_chemical_name_systematic
;
5-Nitro-2,3-bis(thiophen-2-yl)quinoxaline
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
Olex2 1.2
(compiled 2018.04.03 svn.r3497 for OlexSys, GUI svn.r5486)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 109.745(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.6598(4)
_cell_length_b                   7.4249(3)
_cell_length_c                   11.2457(6)
_cell_measurement_reflns_used    4761
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      34.6719
_cell_measurement_theta_min      4.2290
_cell_volume                     759.15(6)
_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
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
<i>OLEX2</i> (Bourhis <i>et al.</i>,  2015)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS2014 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.1790
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0209
_diffrn_reflns_av_unetI/netI     0.0542
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12526
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         34.74
_diffrn_reflns_theta_min         4.24
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.363
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86521
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Oxford Diffraction, 2009)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             348
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.427
_refine_diff_density_min         -0.153
_refine_ls_abs_structure_details
;
Flack (1983)
;
_refine_ls_abs_structure_Flack   0.02(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.807
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         6073
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.807
_refine_ls_R_factor_all          0.0777
_refine_ls_R_factor_gt           0.0377
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0401P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0696
_refine_ls_wR_factor_ref         0.0764
_reflns_number_gt                3455
_reflns_number_total             6073
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ff4033sup1.cif
_cod_data_source_block           10gc15
_cod_database_code               1557320