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_1576500
_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 H26 B N3'
_chemical_formula_sum            'C42 H26 B N3'
_chemical_formula_weight         583.47
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2025-08-20
_audit_creation_method
;
Olex2 1.5-beta
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2025-09-05 deposited with the CCDC.	2026-02-09 downloaded from the CCDC.
;
_cell_angle_alpha                60.773(2)
_cell_angle_beta                 76.190(2)
_cell_angle_gamma                83.758(2)
_cell_formula_units_Z            2
_cell_length_a                   9.6464(3)
_cell_length_b                   13.1116(4)
_cell_length_c                   13.2323(5)
_cell_measurement_reflns_used    2697
_cell_measurement_temperature    170
_cell_measurement_theta_max      63.65
_cell_measurement_theta_min      3.86
_cell_volume                     1418.27(9)
_computing_cell_refinement       'SAINT V8.41 (?, 2016)'
_computing_data_reduction        'SAINT V8.41 (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      170
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_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  0.0498
_diffrn_reflns_av_unetI/netI     0.0593
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9432
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        63.720
_diffrn_reflns_theta_max         63.720
_diffrn_reflns_theta_min         3.863
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.614
_exptl_absorpt_correction_T_max  0.7524
_exptl_absorpt_correction_T_min  0.6160
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1332 before and 0.0621 after correction.
The Ratio of minimum to maximum transmission is 0.8187.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_description       block
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.246
_refine_diff_density_min         -0.265
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.151
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     431
_refine_ls_number_reflns         4533
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.152
_refine_ls_R_factor_all          0.0751
_refine_ls_R_factor_gt           0.0626
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0423P)^2^+1.6034P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1538
_refine_ls_wR_factor_ref         0.1625
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3632
_reflns_number_total             4533
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc10069k2.cif
_cod_data_source_block           bn3_0m
_cod_depositor_comments
'Adding full bibliography for 1576500--1576502.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1576500
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.970
_shelx_estimated_absorpt_t_min   0.914
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C15-H15 = C9-H9 = C23-H23 = C17-H17
 0.9 with sigma of 0.02
 H15-H9
 2.1 with sigma of 0.02
 H17-H23
 2.1 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C11(H11), C38(H38), C3(H3), C42(H42), C12(H12), C32(H32), C41(H41),
 C39(H39), C26(H26), C29(H29), C10(H10), C36(H36), C16(H16), C40(H40), C27(H27),
  C35(H35), C24(H24), C25(H25), C28(H28), C33(H33), C34(H34)
;
_olex2_submission_special_instructions 'No special instructions were received'