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_1576501
_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         'C54 H48 B N3'
_chemical_formula_sum            'C54 H48 B N3'
_chemical_formula_weight         749.76
_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             2025-07-31
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7308)
;
_audit_update_record
;
2025-09-05 deposited with the CCDC.	2026-02-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.849(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.7410(4)
_cell_length_b                   20.0142(14)
_cell_length_c                   34.391(3)
_cell_measurement_reflns_used    4089
_cell_measurement_temperature    130
_cell_measurement_theta_max      64.34
_cell_measurement_theta_min      2.55
_cell_volume                     3949.5(5)
_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 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      130
_diffrn_measured_fraction_theta_full 0.892
_diffrn_measured_fraction_theta_max 0.894
_diffrn_measurement_device_type  'bruker 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
_diffrn_reflns_av_unetI/netI     0.0903
_diffrn_reflns_Laue_measured_fraction_full 0.892
_diffrn_reflns_Laue_measured_fraction_max 0.894
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6550
_diffrn_reflns_point_group_measured_fraction_full 0.892
_diffrn_reflns_point_group_measured_fraction_max 0.894
_diffrn_reflns_theta_full        63.806
_diffrn_reflns_theta_max         63.806
_diffrn_reflns_theta_min         2.555
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.552
_exptl_absorpt_correction_T_max  0.752373
_exptl_absorpt_correction_T_min  0.539584
_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 0.1418 before and 0.0776 after correction.
 
For component 2:
 wR2(int) was 0.1408 before and 0.0773 after correction.
 The Ratio of minimum to maximum transmission is 0.72.

Final HKLF 4 output contains 33144 reflections, Rint = 0.1523
 (13705 with I > 3sig(I), Rint = 0.1227)
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_description       needle
_exptl_crystal_F_000             1592
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.377
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     533
_refine_ls_number_reflns         6550
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.1103
_refine_ls_R_factor_gt           0.0893
_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^)+(0.0002P)^2^+19.4553P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2010
_refine_ls_wR_factor_ref         0.2139
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5510
_reflns_number_total             6550
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc10069k2.cif
_cod_data_source_block           bn4_0m_4
_cod_depositor_comments
'Adding full bibliography for 1576500--1576502.cif.'
_cod_database_code               1576501
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.973
_shelx_estimated_absorpt_t_min   0.937
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.490(2)
 0.510(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C28(H28), C43(H43), C38(H38), C41(H41), C30(H30), C37(H37), C29(H29),
 C46(H46), C32(H32), C36(H36), C33(H33), C34(H34), C40(H40), C39(H39), C22(H22),
  C19(H19), C49(H49), C48(H48), C8(H8), C35(H35), C21(H21)
3.b Idealised Me refined as rotating group:
 C53(H53A,H53B,H53C), C52(H52A,H52B,H52C), C24(H24A,H24B,H24C), C56(H56A,H56B,
 H56C), C58(H58A,H58B,H58C), C26(H26A,H26B,H26C), C25(H25A,H25B,H25C), C57(H57A,
 H57B,H57C), C54(H54A,H54B,H54C)
;
_olex2_submission_special_instructions 'No special instructions were received'