A ternary phosphine oxide host featuring thermally activated delayed fluorescence for blue PHOLEDs with >20% EQE and extremely low roll-offs
Li, Chenyu; Fan, Xuefeng; Han, Chunmiao; Xu, Hui; Journal of Materials Chemistry C 6 (2018) 6747–; doi:10.1039/C8TC02010H

data_7237338
_publ_section_title
;
 A ternary phosphine oxide host featuring thermally activated delayed
 fluorescence for blue PHOLEDs with &gt;20% EQE and extremely low
 roll-offs
;
_journal_issue                   25
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              6747
_journal_paper_doi               10.1039/C8TC02010H
_journal_volume                  6
_journal_year                    2018
_chemical_formula_sum            'C40 H28 Cl2 N5 O P'
_chemical_formula_weight         696.54
_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
_audit_creation_method           SHELXL-97
_audit_update_record
;
2018-04-22 deposited with the CCDC.
2018-06-14 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 122.492(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.7793(7)
_cell_length_b                   8.0735(2)
_cell_length_c                   26.4549(11)
_cell_measurement_temperature    295(2)
_cell_volume                     3383.1(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 0.888
_diffrn_measured_fraction_theta_max 0.888
_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  0.0203
_diffrn_reflns_av_sigmaI/netI    0.0322
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            17348
_diffrn_reflns_theta_full        29.62
_diffrn_reflns_theta_max         29.62
_diffrn_reflns_theta_min         3.26
_exptl_absorpt_coefficient_mu    0.281
_exptl_absorpt_correction_T_max  0.9538
_exptl_absorpt_correction_T_min  0.9486
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.272
_refine_diff_density_min         -0.429
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         8468
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0773
_refine_ls_R_factor_gt           0.0500
_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^)+(0.0534P)^2^+1.1289P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1144
_refine_ls_wR_factor_ref         0.1299
_reflns_number_gt                5939
_reflns_number_total             8468
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8tc02010h2.cif
_cod_data_source_block           140303-jjl
_cod_depositor_comments
;

2025-04-01
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C160 H112 Cl8 N20 O4 P4'
_cod_original_formula_weight         2786.18
_cod_original_formula_units_Z            1
_cod_database_code               7237338