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_1573742
_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         'C50 H42 B2 N2 O2'
_chemical_formula_sum            'C50 H42 B2 N2 O2'
_chemical_formula_weight         724.47
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-07-25
_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                90
_cell_angle_beta                 127.5130(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.9182(7)
_cell_length_b                   19.9055(8)
_cell_length_c                   13.5411(6)
_cell_measurement_reflns_used    9046
_cell_measurement_temperature    170.00
_cell_measurement_theta_max      60.648
_cell_measurement_theta_min      3.324
_cell_volume                     3831.0(3)
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0506
_diffrn_reflns_av_unetI/netI     0.0497
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            26297
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.679
_diffrn_reflns_theta_min         3.324
_diffrn_source_current           3.57
_diffrn_source_power             0.24957869999999996
_diffrn_source_voltage           69.91
_exptl_absorpt_coefficient_mu    0.370
_exptl_absorpt_correction_T_max  0.7519
_exptl_absorpt_correction_T_min  0.6648
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0737 before and 0.0619 after correction.
The Ratio of minimum to maximum transmission is 0.8842.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_description       block
_exptl_crystal_F_000             1528
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.295
_refine_diff_density_min         -0.292
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_reflns         4386
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0548
_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^)+(0.0963P)^2^+1.5147P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1604
_refine_ls_wR_factor_ref         0.1686
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3621
_reflns_number_total             4386
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc07503j2.cif
_cod_data_source_block           240722_xue94_0m
_cod_depositor_comments
'Adding full bibliography for 1573742--1573743.cif.'
_cod_database_code               1573742
_shelx_shelxl_version_number     2019/2
_shelx_estimated_absorpt_t_max   0.982
_shelx_estimated_absorpt_t_min   0.971
_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.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C10(H10), C12(H12), C15(H15), C17(H17),
 C20(H20), C22(H22)
2.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C)
;
_olex2_submission_special_instructions 'No special instructions were received'