Narrowband blue emission with insensitivity to the doping concentration from an oxygen-bridged triarylboron-based TADF emitter: nondoped OLEDs with a high external quantum efficiency up to 21.4%
Han, Jianmei; Huang, Zhongyan; Miao, Jingsheng; Qiu, Yuntao; Xie, Ziyang; Yang, Chuluo; Chemical Science  (2022) –; doi:10.1039/D2SC00329E

data_1566576
_publ_section_title
;
 Narrowband blue emission with insensitivity to the doping concentration
 from an oxygen-bridged triarylboron-based TADF emitter: nondoped OLEDs
 with a high external quantum efficiency up to 21.4%
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D2SC00329E
_journal_year                    2022
_chemical_formula_moiety         'C66 H73 B N2 O2'
_chemical_formula_sum            'C70 H81 B N2 O4'
_chemical_formula_weight         1025.17
_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     dual
_audit_creation_date             2021-12-03
_audit_creation_method
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_audit_update_record
;
2021-12-24 deposited with the CCDC.	2022-03-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.490(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.398(6)
_cell_length_b                   21.296(5)
_cell_length_c                   11.522(3)
_cell_measurement_reflns_used    6351
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      68.129
_cell_measurement_theta_min      3.482
_cell_volume                     6192(3)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      150.00
_diffrn_detector                 'Bruker PHOTON 100 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker CMOS area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0905
_diffrn_reflns_av_unetI/netI     0.0561
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_number            11242
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         69.072
_diffrn_reflns_theta_min         3.503
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.11
_diffrn_source_power             0.05550000000000001
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.514
_exptl_absorpt_correction_T_max  0.753
_exptl_absorpt_correction_T_min  0.439
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.1467 before and 0.1053 after correction.
 The Ratio of minimum to maximum transmission is 0.59.

Final HKLF 4 output contains 108013 reflections, Rint = 0.1157
 (35875 with I > 3sig(I), Rint = 0.0874)
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.100
_exptl_crystal_description       needle
_exptl_crystal_F_000             2208
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.408
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       0.0037(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     672
_refine_ls_number_reflns         11242
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.1033
_refine_ls_R_factor_gt           0.0919
_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^)+(0.1806P)^2^+2.1524P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2572
_refine_ls_wR_factor_ref         0.2688
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8864
_reflns_number_total             11242
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2sc00329e2.cif
_cod_data_source_block           cxy3436
_cod_original_cell_volume        6192(2)
_cod_database_code               1566576
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.970
_shelx_estimated_absorpt_t_min   0.813
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C2) = Uanis(C17)
Uanis(C33) = Uanis(C69)
Uanis(C65) = Uanis(C67)
3. Others
 Sof(C67)=Sof(H67A)=Sof(H67B)=Sof(H67C)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=
 Sof(C69)=Sof(H69A)=Sof(H69B)=Sof(H69C)=1-FVAR(1)
 Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(H2C)=Sof(C65)=Sof(H65A)=Sof(H65B)=Sof(H65C)=
 Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C10(H10), C16(H16), C26(H26), C30(H30), C32(H32), C38(H38), C40(H40),
 C42(H42), C44(H44), C50(H50), C52(H52), C54(H54), C56(H56), C62(H62), C66(H66),
  C5(H5), C21(H21), C45(H45)
4.b Idealised Me refined as rotating group:
 C58(H58A,H58B,H58C), C43(H43A,H43B,H43C), C23(H23A,H23B,H23C), C51(H51A,H51B,
 H51C), C13(H13A,H13B,H13C), C27(H27A,H27B,H27C), C55(H55A,H55B,H55C), C7(H7A,
 H7B,H7C), C57(H57A,H57B,H57C), C29(H29A,H29B,H29C), C59(H59A,H59B,H59C),
 C15(H15A,H15B,H15C), C61(H61A,H61B,H61C), C31(H31A,H31B,H31C), C63(H63A,H63B,
 H63C), C2(H2A,H2B,H2C), C65(H65A,H65B,H65C), C33(H33A,H33B,H33C), C67(H67A,
 H67B,H67C), C17(H17A,H17B,H17C), C69(H69A,H69B,H69C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              62068
_shelx_fab_checksum              75712
_olex2_submission_special_instructions 'No special instructions were received'