Direct silicon-nitrogen bonded host materials with enhanced sigma-pi conjugation for blue phosphorescent organic light-emitting diodes
Huanhuan Li; Lijia Xu; Yuting Tang; Ye Tao; Shen Xu; Chao Zheng; Guichuan Xing; Xinhui Zhou; Wei Huang; Runfeng Chen; Journal of Materials Chemistry C 4 (2016) 10047–10052; doi:10.1039/C6TC03877H

data_7235055
_publ_section_title
;
 Direct silicon-nitrogen bonded host materials with enhanced sigma-pi
 conjugation for blue phosphorescent organic light-emitting diodes
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              10047
_journal_page_last               10052
_journal_paper_doi               10.1039/C6TC03877H
_journal_volume                  4
_journal_year                    2016
_chemical_compound_source        chemical
_chemical_formula_moiety         'C30 H23 N Si'
_chemical_formula_sum            'C30 H23 N Si'
_chemical_formula_weight         425.58
_chemical_melting_point          479
_chemical_name_common            9-(triphenylsilyl)-9H-carbazole
_chemical_name_systematic        CzSi
_chemical_properties_physical    Hygroscopic
_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
_cell_angle_alpha                90
_cell_angle_beta                 91.648(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.6528(10)
_cell_length_b                   16.9821(17)
_cell_length_c                   13.8598(13)
_cell_measurement_reflns_used    4410
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      0.986
_cell_measurement_theta_min      0.983
_cell_volume                     2271.0(4)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.818
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0739
_diffrn_reflns_av_unetI/netI     0.0510
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.818
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12927
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.818
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.214
_diffrn_reflns_theta_min         1.897
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.121
_exptl_absorpt_correction_T_max  0.9572
_exptl_absorpt_correction_T_min  0.9490
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_description       block
_exptl_crystal_F_000             896
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.172
_refine_diff_density_min         -0.284
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         5046
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0460
_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^)+(0.0638P)^2^+0.3293P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1233
_refine_ls_wR_factor_ref         0.1352
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3816
_reflns_number_total             5046
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            J-Mater-Chem-C-2016-4-10047.cif
_cod_data_source_block           CzSi
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7235055
_shelx_estimated_absorpt_t_min   0.983
_shelx_estimated_absorpt_t_max   0.986
_shelx_res_checksum              49490
_shelx_hkl_checksum              13639
_solvent_exptl_crystal_recrystallization_method dichloromethane