2-(2-Thienyl)quinoxaline
Crundwell, Guy; Stacy, Vanessa; Acta Crystallographica Section E 61 (2005) o3159–o3160; doi:10.1107/S1600536805027522

data_2206948
_publ_section_title
;
 2-(2-Thienyl)quinoxaline
;
_journal_coeditor_code           FL6184
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3159
_journal_page_last               o3160
_journal_paper_doi               10.1107/S1600536805027522
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C12 H8 N2 S1'
_chemical_formula_moiety         'C12 H8 N2 S1'
_chemical_formula_sum            'C12 H8 N2 S'
_chemical_formula_weight         212.27
_chemical_melting_point          383
_chemical_name_common
;
2-(2-thienyl)quinoxaline
;
_chemical_name_systematic
;
2-(2-thienyl)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
_audit_creation_method           CRYSTALS_ver_12.24
_cell_angle_alpha                90
_cell_angle_beta                 101.77(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.5062(13)
_cell_length_b                   16.119(3)
_cell_length_c                   11.939(3)
_cell_measurement_reflns_used    1179
_cell_measurement_temperature    293
_cell_measurement_theta_max      29.6832
_cell_measurement_theta_min      3.7847
_cell_volume                     1037.4(4)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2005)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2005)
;
_computing_data_reduction
;
CrysAlis RED
;
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and MERCURY (Bruno et al., 2002)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.908
_diffrn_measurement_device_type  Sapphire3
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8510
_diffrn_reflns_theta_full        25.569
_diffrn_reflns_theta_max         29.732
_diffrn_reflns_theta_min         4.549
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.275
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.8912
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            'light brown'
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_description       plate
_exptl_crystal_F_000             440
_exptl_crystal_size_max          .32
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.58
_refine_diff_density_min         -0.80
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0022
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         4739
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0759
_refine_ls_R_factor_gt           0.0451
_refine_ls_shift/su_max          0.000692
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Weighting scheme: Prince modified Chebychev oplynomial  (Watkin, 1994,
Prince, 1982) [weight] =  1.0/[3.05T~0~(x)+3.88T~1~(x)+0.969T~3~(x)],
where x = F~calc~/F~max~
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1478
_refine_ls_wR_factor_gt          0.1120
_refine_ls_wR_factor_ref         0.1120
_reflns_number_gt                2529
_reflns_number_total             4739
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            fl6184.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C12 H8 N2 S1'
_cod_database_code               2206948
_cod_database_fobs_code          2206948