11,11-Diphenyl-11<i>H</i>-indeno[1,2-<i>b</i>]quinoxaline
Chen, Lin; Hu, Jin; Wu, Li-Li; Sun, Hong-Shun; IUCrData 5 (2020) x201213–; doi:10.1107/S2414314620012134

data_1559022
_publ_section_title
;
 11,11-Diphenyl-11<i>H</i>-indeno[1,2-<i>b</i>]quinoxaline
;
_journal_coeditor_code           HB4357
_journal_issue                   9
_journal_name_full               IUCrData
_journal_page_first              x201213
_journal_paper_doi               10.1107/S2414314620012134
_journal_volume                  5
_journal_year                    2020
_chemical_formula_iupac          'C27 H18 N2'
_chemical_formula_moiety         'C27 H18 N2'
_chemical_formula_sum            'C27 H18 N2'
_chemical_formula_weight         370.43
_chemical_name_systematic
;
11,11-Diphenyl-11<i>H</i>-indeno[1,2-<i>b</i>]quinoxaline
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2018.04.18 svn.r3501 for OlexSys, GUI svn.r5488)
;
_cell_angle_alpha                90
_cell_angle_beta                 103.606(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.642(5)
_cell_length_b                   11.407(5)
_cell_length_c                   17.858(8)
_cell_measurement_reflns_used    3937
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.357
_cell_measurement_theta_min      2.347
_cell_volume                     1909.0(16)
_computing_cell_refinement
;
SAINT  (Bruker, 2004)
;
_computing_data_collection
;
APEX2 (Bruker, 2007)
;
_computing_data_reduction
;
SAINT (Bruker, 2004)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
ShelXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
ShelXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0226
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            11621
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.633
_diffrn_reflns_theta_min         2.347
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  0.999996
_exptl_absorpt_correction_T_min  0.858773
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2004)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_description       block
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.154
_refine_diff_density_min         -0.202
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         4429
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0427
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0447P)^2^+0.3316P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0975
_refine_ls_wR_factor_ref         0.1081
_reflns_number_gt                3277
_reflns_number_total             4429
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4357sup1.cif
_cod_data_source_block           I
_cod_database_code               1559022
_cod_database_fobs_code          1559022
_shelx_estimated_absorpt_t_min   0.985
_shelx_estimated_absorpt_t_max   0.992
_shelx_hkl_checksum              20641
_shelx_res_checksum              28100