Synthesis and characterization of a quinoxaline compound containing polyphenylphenyl and strong electron-accepting groups, and its multiple applications in electroluminescent devices
Xu, Xinjun; Yu, Gui; Chen, Shiyan; Di, Chong'an; Liu, Yunqi; Journal of Materials Chemistry 18 (2008) 299–; doi:10.1039/b710139b

data_7201564
_publ_section_title
;
 Synthesis and characterization of a quinoxaline compound containing
 polyphenylphenyl and strong electron-accepting groups, and its
 multiple applications in electroluminescent devices
;
_journal_issue                   3
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              299
_journal_paper_doi               10.1039/b710139b
_journal_volume                  18
_journal_year                    2008
_chemical_formula_sum            'C82.75 H53.5 Cl1.5 N4 O2.5'
_chemical_formula_weight         1196.97
_chemical_name_common
;6,7-dicyano-2,3-di-(4-(2,3,4,5-
tetraphenylphenyl)phenyl)quinoxaline
;
_chemical_name_systematic
;
?
;
_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                99.88(3)
_cell_angle_beta                 102.01(3)
_cell_angle_gamma                96.01(3)
_cell_formula_units_Z            2
_cell_length_a                   13.220(3)
_cell_length_b                   13.543(3)
_cell_length_c                   19.421(4)
_cell_measurement_reflns_used    24080
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.06
_cell_volume                     3314.8(14)
_computing_cell_refinement       'Rapid Auto(Rigaku 2001)'
_computing_data_collection       'Rapid Auto(Rigaku 2001)'
_computing_data_reduction        'Rapid Auto(Rigaku 2001)'
_computing_molecular_graphics    'XP in Siemens SHELXTL (Sheldrick, 1994)'
_computing_publication_material  'SHELX97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.930
_diffrn_measured_fraction_theta_max 0.930
_diffrn_measurement_device_type  'Rigaku raxis Rapid IP'
_diffrn_measurement_method       '\w scans at fixed \c = 45\%'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.056
_diffrn_reflns_av_sigmaI/netI    0.1319
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            24080
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    0.130
_exptl_absorpt_correction_T_max  0.9568
_exptl_absorpt_correction_T_min  0.9136
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR by T.Higashi 8 March, 1995'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1247
_exptl_crystal_size_max          0.71
_exptl_crystal_size_mid          0.51
_exptl_crystal_size_min          0.34
_refine_diff_density_max         1.127
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.410
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     836
_refine_ls_number_reflns         10854
_refine_ls_number_restraints     1442
_refine_ls_restrained_S_all      1.427
_refine_ls_R_factor_all          0.2187
_refine_ls_R_factor_gt           0.1102
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2960
_refine_ls_wR_factor_ref         0.3199
_reflns_number_gt                4292
_reflns_number_total             10854
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b710139b.txt
_cod_data_source_block           a
_cod_original_cell_volume        3314.7(11)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C82.75 H53.50 Cl1.50 N4 O2.50'
_cod_database_code               7201564