Single-B/N MR-TADF Emitters Enhancing Electroluminescence Efficiency via "Terminal Engineering" Strategy
Qi, Hengxuan; Li, Huaxin; Zhao, Zujin; Liu, Hao; Wu, Lin; Li, Deli; zhang, jiasen; Xin, Ziru; Xia, Chao; Peng, Ruixiang; Wang, Wenjun; Li, wei; Ge, Ziyi; Chemical Science  (2026) –; doi:10.1039/D5SC10069K

data_1576502
_publ_section_title
;
 Single-B/N MR-TADF emitters enhancing electroluminescence efficiency
 <i>via</i> a "terminal engineering" strategy.
;
_journal_issue                   14
_journal_name_full               'Chemical science'
_journal_page_first              6972
_journal_page_last               6982
_journal_paper_doi               10.1039/d5sc10069k
_journal_volume                  17
_journal_year                    2026
_chemical_formula_moiety         'C42 H24 B N3'
_chemical_formula_sum            'C42 H24 B N3'
_chemical_formula_weight         581.45
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2025-08-02
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-09-05 deposited with the CCDC.	2026-02-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 117.999(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   35.034(3)
_cell_length_b                   5.3550(5)
_cell_length_c                   33.077(3)
_cell_measurement_reflns_used    6890
_cell_measurement_temperature    170
_cell_measurement_theta_max      63.803
_cell_measurement_theta_min      2.857
_cell_volume                     5479.2(9)
_computing_cell_refinement       'SAINT V8.41 (?, 2016)'
_computing_data_reduction        'SAINT V8.41 (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      170
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'D8 VENTURE'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1183
_diffrn_reflns_av_unetI/netI     0.0892
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            32902
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        63.963
_diffrn_reflns_theta_max         63.963
_diffrn_reflns_theta_min         2.672
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.635
_exptl_absorpt_correction_T_max  0.7524
_exptl_absorpt_correction_T_min  0.5642
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1424 before and 0.0834 after correction.
The Ratio of minimum to maximum transmission is 0.7499.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_description       block
_exptl_crystal_F_000             2416
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.299
_refine_diff_density_min         -0.290
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     853
_refine_ls_number_reflns         8915
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.1158
_refine_ls_R_factor_gt           0.0771
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0800P)^2^+5.1058P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1794
_refine_ls_wR_factor_ref         0.1986
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6395
_reflns_number_total             8915
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc10069k2.cif
_cod_data_source_block           bn2
_cod_depositor_comments
'Adding full bibliography for 1576500--1576502.cif.'
_cod_original_cell_volume        5479.1(9)
_cod_database_code               1576502
_shelx_shelxl_version_number     2019/2
_shelx_estimated_absorpt_t_max   0.969
_shelx_estimated_absorpt_t_min   0.928
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 H1-H12
 2.2 with sigma of 0.02
 H25-H44
 2 with sigma of 0.02
 H49-H84
 2.2 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C72(H72), C22(H22), C38(H38), C39(H39), C30(H30), C37(H37), C69(H69),
 C23(H23), C54(H54), C34(H34), C70(H70), C15(H15), C8(H8), C42(H42), C6(H6),
 C75(H75), C68(H68), C40(H40), C14(H14), C7(H7), C60(H60), C64(H64), C63(H63),
 C71(H71), C24(H24), C33(H33), C31(H31), C76(H76), C92(H92), C47(H47), C32(H32),
  C77(H77), C48(H48), C13(H13), C61(H61), C89(H89), C82(H82), C90(H90),
 C91(H91), C45(H45), C62(H62), C83(H83)
;
_olex2_submission_special_instructions 'No special instructions were received'