A mesityl-functionalized double-boron-nitrogen-oxygen-embedded multi-resonance framework achieves anti-quenching narrowband deep-blue electroluminescence with EQE over 30% and CIE <sub><i>y</i></sub> of 0.046.
Xue, Zhuixing; Xiao, Zhengqi; Zou, Yang; Chen, Zhanxiang; Liu, Jiahui; Huang, Zhongyan; Yang, Chuluo; Chemical science 16 (2025) 3655–3661; doi:10.1039/d4sc07503j

data_1573743
_publ_section_title
;
 A mesityl-functionalized double-boron-nitrogen-oxygen-embedded
 multi-resonance framework achieves anti-quenching narrowband deep-blue
 electroluminescence with EQE over 30% and CIE <sub><i>y</i></sub> of
 0.046.
;
_journal_issue                   8
_journal_name_full               'Chemical science'
_journal_page_first              3655
_journal_page_last               3661
_journal_paper_doi               10.1039/d4sc07503j
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         '1(C68 H62 B2 N2 O2)'
_chemical_formula_sum            'C68 H62 B2 N2 O2'
_chemical_formula_weight         960.81
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-03-09
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2024-09-19 deposited with the CCDC.	2025-01-07 downloaded from the CCDC.
;
_cell_angle_alpha                82.656(2)
_cell_angle_beta                 89.376(2)
_cell_angle_gamma                77.021(2)
_cell_formula_units_Z            4
_cell_length_a                   16.4777(8)
_cell_length_b                   19.3715(9)
_cell_length_c                   19.7104(9)
_cell_measurement_reflns_used    9744
_cell_measurement_temperature    170.00
_cell_measurement_theta_max      60.352
_cell_measurement_theta_min      2.655
_cell_volume                     6079.5(5)
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.14'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_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      170.00
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0579
_diffrn_reflns_av_unetI/netI     0.0513
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            130615
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.748
_diffrn_reflns_theta_min         1.966
_diffrn_source_current           3.57
_diffrn_source_power             0.24957869999999996
_diffrn_source_voltage           69.91
_exptl_absorpt_coefficient_mu    0.301
_exptl_absorpt_correction_T_max  0.7519
_exptl_absorpt_correction_T_min  0.6615
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1097 before and 0.0654 after correction.
The Ratio of minimum to maximum transmission is 0.8798.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.050
_exptl_crystal_description       plate
_exptl_crystal_F_000             2040
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.382
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1503
_refine_ls_number_reflns         27732
_refine_ls_number_restraints     520
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0830
_refine_ls_R_factor_gt           0.0690
_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^)+(0.1306P)^2^+2.8826P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2106
_refine_ls_wR_factor_ref         0.2235
_reflns_Friedel_coverage         0.000
_reflns_number_gt                21484
_reflns_number_total             27732
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc07503j2.cif
_cod_data_source_block           240306_xue79_0m
_cod_depositor_comments
'Adding full bibliography for 1573742--1573743.cif.'
_cod_database_code               1573743
_shelx_shelxl_version_number     2019/2
_shelx_estimated_absorpt_t_max   0.988
_shelx_estimated_absorpt_t_min   0.956
_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. Restrained distances
 C116-C124 \\sim C116-C137
 with sigma of 0.02
 C124-C53 \\sim C137-C53A
 with sigma of 0.02
 C124-C2 \\sim C137-C2A
 with sigma of 0.02
 C11-C105 \\sim C11A-C1A
 with sigma of 0.02
 C11-C53 \\sim C11A-C53A
 with sigma of 0.02
 C105-C53 \\sim C1A-C53A
 with sigma of 0.04
 C105-C127 \\sim C1A-C1B
 with sigma of 0.02
 C105-C65 \\sim C1A-C65A
 with sigma of 0.02
 C53-C2 \\sim C53A-C2A
 with sigma of 0.04
 C53-C67 \\sim C53A-C67A
 with sigma of 0.02
 C2-C65 \\sim C2A-C65A
 with sigma of 0.02
 C2-C135 \\sim C2A-C1C
 with sigma of 0.02
 C105-C2 \\sim C1A-C2A
 with sigma of 0.04
 C127-C65 \\sim C1B-C65A
 with sigma of 0.04
 C116-C53 \\sim C116-C53A
 with sigma of 0.04
 C116-C2 \\sim C116-C2A
 with sigma of 0.04
 C124-C11 \\sim C137-C11A
 with sigma of 0.04
 C124-C65 \\sim C137-C65A
 with sigma of 0.04
 C124-C67 \\sim C137-C67A
 with sigma of 0.04
 C124-C135 \\sim C137-C1C
 with sigma of 0.04
 C65-C135 \\sim C65A-C1C
 with sigma of 0.04
 C11-C127 \\sim C11A-C1B
 with sigma of 0.04
 C11-C65 \\sim C11A-C65A
 with sigma of 0.04
 C11-C67 \\sim C11A-C67A
 with sigma of 0.04
 C108-C43 \\sim C108-C43A
 with sigma of 0.02
 C43-C103 \\sim C43A-C103
 with sigma of 0.04
 C108-C131 \\sim C108-C138
 with sigma of 0.04
 C108-C29 \\sim C108-C29A
 with sigma of 0.02
 C83-C103 \\sim C83A-C103
 with sigma of 0.02
 C83-C43 \\sim C83A-C43A
 with sigma of 0.02
 C108-C83 \\sim C108-C83A
 with sigma of 0.04
 C43-C131 \\sim C43A-C138
 with sigma of 0.02
 C83-C131 \\sim C83A-C138
 with sigma of 0.04
 C103-C31 \\sim C103-C31A
 with sigma of 0.02
 C29-C31 \\sim C29A-C31A
 with sigma of 0.02
 C29-C33 \\sim C29A-C33A
 with sigma of 0.02
 C108-C31 \\sim C108-C31A
 with sigma of 0.04
 C108-C33 \\sim C108-C33A
 with sigma of 0.04
 C103-C29 \\sim C103-C29A
 with sigma of 0.04
 C31-C33 \\sim C31A-C33A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C1A \\sim C1B \\sim C1C \\sim C2 \\sim C2A \\sim C11 \\sim C11A \\sim C53 \\sim
C53A \\sim C65 \\sim C65A \\sim C67 \\sim C67A \\sim C105 \\sim C116 \\sim C124
\\sim C127 \\sim C135 \\sim C137: within 2A with sigma of 0.02 and sigma for
terminal atoms of 0.04 within 2A
C29 \\sim C29A \\sim C31 \\sim C31A \\sim C33 \\sim C33A \\sim C43 \\sim C43A
\\sim C61 \\sim C83 \\sim C83A \\sim C103 \\sim C106 \\sim C108 \\sim C131
\\sim C138: within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04
within 2A
Uanis(C83A) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Others
 Sof(C1A)=Sof(C1B)=Sof(H1BA)=Sof(H1BB)=Sof(H1BC)=Sof(C1C)=Sof(H1CA)=Sof(H1CB)=
 Sof(H1CC)=Sof(C2A)=Sof(C11A)=Sof(H11A)=Sof(C53A)=Sof(C65A)=Sof(H65A)=Sof(C67A)=
 Sof(H67D)=Sof(H67E)=Sof(H67F)=Sof(C137)=1-FVAR(1)
 Sof(C2)=Sof(C11)=Sof(H11)=Sof(C53)=Sof(C65)=Sof(H65)=Sof(C67)=Sof(H67A)=
 Sof(H67B)=Sof(H67C)=Sof(C105)=Sof(C124)=Sof(C127)=Sof(H12D)=Sof(H12E)=
 Sof(H12F)=Sof(C135)=Sof(H13D)=Sof(H13E)=Sof(H13F)=FVAR(1)
 Sof(C29A)=Sof(C31A)=Sof(H31A)=Sof(C33A)=Sof(H33D)=Sof(H33E)=Sof(H33F)=
 Sof(C43A)=Sof(C83A)=Sof(H83A)=Sof(C138)=Sof(H13M)=Sof(H13N)=Sof(H13O)=1-FVAR(2)
 Sof(C29)=Sof(C31)=Sof(H31)=Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=Sof(C43)=
 Sof(C83)=Sof(H83)=Sof(C131)=Sof(H13G)=Sof(H13H)=Sof(H13I)=FVAR(2)
5.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C11(H11), C11A(H11A), C12(H12), C38(H38), C39(H39), C48(H48),
 C49(H49), C65(H65), C65A(H65A), C69(H69), C71(H71), C73(H73), C78(H78),
 C79(H79), C81(H81), C84(H84), C85(H85), C88(H88), C115(H115), C122(H122),
 C134(H134), C17(H17), C19(H19), C31(H31), C31A(H31A), C36(H36), C41(H41),
 C47(H47), C55(H55), C56(H56), C59(H59), C72(H72), C76(H76), C80(H80), C83(H83),
  C83A(H83A), C90(H90), C93(H93), C96(H96), C100(H100), C102(H102), C120(H120),
 C126(H126)
5.b Idealised Me refined as rotating group:
 C1B(H1BA,H1BB,H1BC), C1C(H1CA,H1CB,H1CC), C13(H13A,H13B,H13C), C15(H15A,H15B,
 H15C), C35(H35A,H35B,H35C), C51(H51A,H51B,H51C), C67(H67A,H67B,H67C),
 C67A(H67D,H67E,H67F), C87(H87A,H87B,H87C), C101(H10A,H10B,H10C), C111(H11B,
 H11C,H11D), C117(H11E,H11F,H11G), C119(H11H,H11I,H11J), C123(H12A,H12B,H12C),
 C127(H12D,H12E,H12F), C129(H12G,H12H,H12I), C135(H13D,H13E,H13F), C3(H3A,H3B,
 H3C), C7(H7A,H7B,H7C), C33(H33A,H33B,H33C), C33A(H33D,H33E,H33F), C61(H61A,
 H61B,H61C), C63(H63A,H63B,H63C), C89(H89A,H89B,H89C), C91(H91A,H91B,H91C),
 C107(H10D,H10E,H10F), C109(H10G,H10H,H10I), C113(H11K,H11L,H11M), C121(H12J,
 H12K,H12L), C125(H12M,H12N,H12O), C131(H13G,H13H,H13I), C133(H13J,H13K,H13L),
 C138(H13M,H13N,H13O)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 329 electrons were 
found in a volume of 1123\%A^3^ in 1 void per unit cell. 
This is consistent with the presence of 
1.5[CHCl3] per Asymmetric Unit 
which account for 348 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              65193
_shelx_fab_checksum              5819
_olex2_submission_special_instructions 'No special instructions were received'