Phosphine oxide-jointed electron transporters for the reduction of interfacial quenching in highly efficient blue PHOLEDs
Wenjing Kan; Liping Zhu; Ying Wei; Dongge Ma; Mingzhi Sun; Zhongbin Wu; Wei Huang; Hui Xu; Journal of Materials Chemistry C 3 (2015) 5430–5439; doi:10.1039/C5TC00643K

data_7234262
_publ_section_title
;
 Phosphine oxide-jointed electron transporters for the reduction of
 interfacial quenching in highly efficient blue PHOLEDs
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              5430
_journal_page_last               5439
_journal_paper_doi               10.1039/C5TC00643K
_journal_volume                  3
_journal_year                    2015
_chemical_formula_sum            'C20 H10 Cl0.5 N2 O P S0.5'
_chemical_formula_weight         359.03
_chemical_name_common            PBIPO
_chemical_name_systematic
'Diphenyl(4-(2-phenyl-1H-benzo[d]imidazol-1-yl)phenyl)phosphine oxide'
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                115.982(7)
_cell_angle_beta                 111.790(6)
_cell_angle_gamma                91.787(6)
_cell_formula_units_Z            2
_cell_length_a                   10.8937(8)
_cell_length_b                   12.4951(10)
_cell_length_c                   13.1030(8)
_cell_measurement_temperature    295(2)
_cell_volume                     1448.1(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0182
_diffrn_reflns_av_sigmaI/netI    0.0350
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9969
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.09
_exptl_absorpt_coefficient_mu    0.183
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.823
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             367
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
_refine_diff_density_max         0.839
_refine_diff_density_min         -0.876
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         5915
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.1043
_refine_ls_R_factor_gt           0.0796
_refine_ls_shift/su_max          0.146
_refine_ls_shift/su_mean         0.017
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1124P)^2^+1.2370P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2211
_refine_ls_wR_factor_ref         0.2436
_reflns_number_gt                4258
_reflns_number_total             5915
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            J-Mater-Chem-C-2015-3-5430.cif
_cod_data_source_block           1
_cod_original_cell_volume        1448.05(17)
_cod_original_formula_sum        'C20 H10 Cl0.50 N2 O P S0.50'
_cod_database_code               7234262