A highly twisted triarylborane-based biphenyl as an efficient host for blue and green phosphorescent OLEDs
Chen Wang; Yi Yuan; Sheng-Yong Li; Zuo-Bang Sun; Zuo-Quan Jiang; Cui-Hua Zhao; Journal of Materials Chemistry C 4 (2016) 7607–7613; doi:10.1039/C6TC02451C

data_7234912
_publ_section_title
;
 A highly twisted triarylborane-based biphenyl as an efficient host for
 blue and green phosphorescent OLEDs
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              7607
_journal_page_last               7613
_journal_paper_doi               10.1039/C6TC02451C
_journal_volume                  4
_journal_year                    2016
_chemical_formula_sum            'C42 H0.25 B N'
_chemical_formula_weight         529.49
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/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                 110.0574(19)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.866(3)
_cell_length_b                   9.2669(17)
_cell_length_c                   21.413(4)
_cell_measurement_reflns_used    2677
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.72
_cell_measurement_theta_min      2.51
_cell_volume                     3330.2(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71000
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_sigmaI/netI    0.0612
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            13040
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.51
_exptl_absorpt_coefficient_mu    0.061
_exptl_absorpt_correction_T_max  0.9951
_exptl_absorpt_correction_T_min  0.9927
_exptl_crystal_density_diffrn    1.056
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1057
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.172
_refine_diff_density_min         -0.199
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         5856
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0947
_refine_ls_R_factor_gt           0.0539
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0726P)^2^+0.1365P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1268
_refine_ls_wR_factor_ref         0.1517
_reflns_number_gt                3717
_reflns_number_total             5856
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            J-Mater-Chem-C-2016-4-7607.cif
_cod_data_source_block           p2
_cod_original_cell_volume        3330.2(11)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7234912