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_7235058
_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         'C52 H58 N2 Si'
_chemical_formula_sum            'C52 H58 N2 Si'
_chemical_formula_weight         739.09
_chemical_melting_point          599
_chemical_name_common
bis(3,6-di-tert-butyl-9H-carbazol-9-yl)diphenylsilane
_chemical_name_systematic        DBuCzSi
_chemical_properties_physical    Hygroscopic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 102.900(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.008(3)
_cell_length_b                   18.367(4)
_cell_length_c                   15.659(3)
_cell_measurement_reflns_used    4172
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      0.989
_cell_measurement_theta_min      0.988
_cell_volume                     4487.8(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0273
_diffrn_reflns_av_sigmaI/netI    0.0333
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11424
_diffrn_reflns_theta_full        25.54
_diffrn_reflns_theta_max         25.54
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  0.9896
_exptl_absorpt_correction_T_min  0.9878
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.094
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1592
_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         1.016
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         4172
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0899
_refine_ls_R_factor_gt           0.0731
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1350P)^2^+6.1045P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2113
_refine_ls_wR_factor_ref         0.2310
_reflns_number_gt                3256
_reflns_number_total             4172
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            J-Mater-Chem-C-2016-4-10047.cif
_cod_data_source_block           DBuCzSi
_cod_original_cell_volume        4488.0(17)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7235058
_solvent_exptl_crystal_recrystallization_method Dichloromethane