6-Chloro-2-phenyl-3-(2-phenylethynyl)quinoxaline
Ouyang, Xi-Lin; Ouyang, Miao; Huang, Shi-Wen; Acta Crystallographica Section E 68 (2012) o1741–; doi:10.1107/S1600536812020776

data_2235244
_publ_section_title
;
 6-Chloro-2-phenyl-3-(2-phenylethynyl)quinoxaline
;
_journal_coeditor_code           SU2414
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1741
_journal_paper_doi               10.1107/S1600536812020776
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C22 H13 Cl N2'
_chemical_formula_moiety         'C22 H13 Cl N2'
_chemical_formula_sum            'C22 H13 Cl N2'
_chemical_formula_weight         340.79
_chemical_name_systematic
;
6-Chloro-2-phenyl-3-(2-phenylethynyl)quinoxaline
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                73.032(15)
_cell_angle_beta                 81.036(17)
_cell_angle_gamma                64.374(13)
_cell_formula_units_Z            2
_cell_length_a                   8.8652(13)
_cell_length_b                   9.8591(8)
_cell_length_c                   10.9740(17)
_cell_measurement_reflns_used    3874
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     826.7(2)
_computing_cell_refinement       'CrystalClear (Rigaku, 2002)'
_computing_data_collection       'CrystalClear (Rigaku, 2002)'
_computing_data_reduction        'CrystalClear (Rigaku, 2002)'
_computing_molecular_graphics    'CrystalStructure (Rigaku, 2002)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_av_sigmaI/netI    0.0457
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7504
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         3.15
_exptl_absorpt_coefficient_mu    0.237
_exptl_absorpt_correction_T_max  0.954
_exptl_absorpt_correction_T_min  0.649
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>REQAB</i>; Jacobson, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             352
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.272
_refine_diff_density_min         -0.369
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         3714
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0655
_refine_ls_R_factor_gt           0.0480
_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^)+(0.0712P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1180
_refine_ls_wR_factor_ref         0.1277
_reflns_number_gt                2855
_reflns_number_total             3714
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            su2414.cif
_cod_data_source_block           I
_cod_original_cell_volume        826.68(19)
_cod_database_code               2235244
_cod_database_fobs_code          2235244