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_7235057
_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        synthesis
_chemical_formula_moiety         'C38 H39 N Si'
_chemical_formula_sum            'C38 H39 N Si'
_chemical_formula_weight         537.79
_chemical_melting_point          530
_chemical_name_common
3,6-di-tert-butyl-9-(triphenylsilyl)-9H-carbazole
_chemical_name_systematic        BuCzSi
_chemical_properties_physical    Hygroscopic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                107.411(3)
_cell_angle_beta                 96.921(3)
_cell_angle_gamma                101.986(3)
_cell_formula_units_Z            2
_cell_length_a                   11.684(3)
_cell_length_b                   11.696(3)
_cell_length_c                   12.506(3)
_cell_measurement_reflns_used    2986
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      0.988
_cell_measurement_theta_min      0.986
_cell_volume                     1564.3(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_av_sigmaI/netI    0.0428
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            4905
_diffrn_reflns_theta_full        20.25
_diffrn_reflns_theta_max         20.25
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    0.101
_exptl_absorpt_correction_T_max  0.9880
_exptl_absorpt_correction_T_min  0.9860
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.142
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             576
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.278
_refine_diff_density_min         -0.287
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         2986
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.125
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0440
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0930P)^2^+0.5699P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1261
_refine_ls_wR_factor_ref         0.1573
_reflns_number_gt                2493
_reflns_number_total             2986
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            J-Mater-Chem-C-2016-4-10047.cif
_cod_data_source_block           BuCzSi
_cod_original_cell_volume        1564.3(6)
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               7235057
_solvent_exptl_crystal_recrystallization_method Dichloromethane