Optimized electron-transport material based on m-terphenyl-diphenylphosphine oxide with the harmonious compatibility of high ET and electron mobility for highly efficient OLEDs
Zhang, Qing; Wang, Bo; Tan, Jianghong; Mu, Guangyuan; Yi, Wei; Lv, Xialei; Zhuang, Shaoqing; Liu, Wei; Wang, Lei; Journal of Materials Chemistry C 5 (2017) 8516–; doi:10.1039/C7TC02459B

data_7236836
_publ_section_title
;
 Optimized electron-transport material based on
 m-terphenyl-diphenylphosphine oxide with the harmonious compatibility of
 high ET and electron mobility for highly efficient OLEDs
;
_journal_issue                   33
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              8516
_journal_paper_doi               10.1039/C7TC02459B
_journal_volume                  5
_journal_year                    2017
_chemical_formula_moiety         'C42 H32 O2 P2, H2 O '
_chemical_formula_sum            'C42 H34 O3 P2'
_chemical_formula_weight         648.63
_chemical_name_common            BmPOPB
_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   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-04-25 deposited with the CCDC.
2017-07-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.9050(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.34760(10)
_cell_length_b                   34.3019(5)
_cell_length_c                   10.7754(2)
_cell_measurement_reflns_used    6630
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      66.7970
_cell_measurement_theta_min      4.4440
_cell_volume                     3322.76(9)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            14235
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.087
_diffrn_reflns_theta_max         25.087
_diffrn_reflns_theta_min         2.053
_exptl_absorpt_coefficient_mu    0.171
_exptl_crystal_colour            transparent
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_description       Block
_exptl_crystal_F_000             1360
_refine_diff_density_max         0.297
_refine_diff_density_min         -0.315
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     432
_refine_ls_number_reflns         5817
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0350
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0395P)^2^+0.9674P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0821
_refine_ls_wR_factor_ref         0.0876
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4939
_reflns_number_total             5817
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7tc02459b2.cif
_cod_data_source_block           BmPOPB
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C42 H34 O3 P2 '
_cod_database_code               7236836
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              44118
_shelx_hkl_checksum              77886