Synthesis, structure, physical properties and OLED application of pyrazine–triphenylamine fused conjugated compounds
xu, liang; Zhao, Yongbiao; Long, Guankui; Wang, Yue; Zhao, Jun; Li, Dong-Sheng; Li, Junbo; Rakesh, Ganguly; Li, Yongxin; Sun, Handong; Sun, Xiaowei; Zhang, qichun; RSC Adv.  (2015) –; doi:10.1039/C5RA12654A

data_7221536
_publ_section_title
;
 Synthesis, structure, physical properties and OLED application of
 pyrazine--triphenylamine fused conjugated compounds
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA12654A
_journal_year                    2015
_chemical_formula_sum            'C43 H31 N5'
_chemical_formula_weight         617.73
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/cc1j1sn0
_audit_update_record
;
2015-05-20 deposited with the CCDC.
2015-07-13 downloaded from the CCDC.
;
_cell_angle_alpha                93.976(2)
_cell_angle_beta                 114.750(2)
_cell_angle_gamma                102.659(2)
_cell_formula_units_Z            2
_cell_length_a                   11.6778(8)
_cell_length_b                   12.0781(8)
_cell_length_c                   13.0471(8)
_cell_measurement_reflns_used    4205
_cell_measurement_temperature    103.(2)
_cell_measurement_theta_max      25.6473
_cell_measurement_theta_min      2.6950
_cell_volume                     1603.40(19)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection       'APEX2 (Bruker AXS Inc., 2014)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    'XP (Bruker AXS Inc., 2014)'
_computing_publication_material  'APEX2 (Bruker AXS Inc., 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      103.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_av_unetI/netI     0.0662
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            26958
_diffrn_reflns_theta_full        30.62
_diffrn_reflns_theta_max         30.62
_diffrn_reflns_theta_min         3.54
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker AXS Inc.)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.280
_refine_diff_density_max         0.304
_refine_diff_density_min         -0.257
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     458
_refine_ls_number_reflns         9841
_refine_ls_number_restraints     180
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.1073
_refine_ls_R_factor_gt           0.0606
_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^)+(0.0637P)^2^+0.2951P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1376
_refine_ls_wR_factor_ref         0.1626
_reflns_number_gt                6007
_reflns_number_total             9841
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ra12654a2.cif
_cod_data_source_block           I
_cod_original_cell_volume        1603.40(18)
_cod_database_code               7221536
_shelx_res_checksum              56995
_shelx_hkl_checksum              97780