Narrowband multi-resonance pure-red emitters via enhanced molecular orbital delocalization for high-performance organic light-emitting diodes
Wang, Xiaowei; Hua, Tao; Li, Nengquan; Chen, Guohao; Chen, Zhanxiang; Miao, Jingsheng; Cao, Xiaosong; Yang, Chuluo; Chemical Science 16 (2025) 7495–7502; doi:10.1039/D5SC01439E

data_1574182
_publ_section_title
;
 Narrowband multi-resonance pure-red emitters via enhanced molecular
 orbital delocalization for high-performance organic light-emitting diodes
;
_journal_issue                   17
_journal_name_full               'Chemical Science'
_journal_page_first              7495
_journal_page_last               7502
_journal_paper_doi               10.1039/D5SC01439E
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C66 H46 B2 N2 O2'
_chemical_formula_sum            'C66 H46 B2 N2 O2'
_chemical_formula_weight         920.67
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-03-13
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2024-07-26 deposited with the CCDC.	2025-03-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   41.575(3)
_cell_length_b                   41.575(3)
_cell_length_c                   17.6054(18)
_cell_measurement_reflns_used    5290
_cell_measurement_temperature    170.00
_cell_measurement_theta_max      43.145
_cell_measurement_theta_min      3.054
_cell_volume                     26354(4)
_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 0.997
_diffrn_measured_fraction_theta_max 0.994
_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  0.1625
_diffrn_reflns_av_unetI/netI     0.1517
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_k_max       51
_diffrn_reflns_limit_k_min       -51
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            67582
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         57.028
_diffrn_reflns_theta_min         2.430
_diffrn_source_current           3.58
_diffrn_source_power             0.2502778
_diffrn_source_voltage           69.91
_exptl_absorpt_coefficient_mu    0.304
_exptl_absorpt_correction_T_max  0.7512
_exptl_absorpt_correction_T_min  0.5826
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0999 before and 0.0688 after correction.
The Ratio of minimum to maximum transmission is 0.7756.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.044
_exptl_crystal_description       needle
_exptl_crystal_F_000             8676
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.449
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     655
_refine_ls_number_reflns         11934
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.965
_refine_ls_R_factor_all          0.1575
_refine_ls_R_factor_gt           0.0881
_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^)+(0.1514P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2167
_refine_ls_wR_factor_ref         0.2650
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6005
_reflns_number_total             11934
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc01439e2.cif
_cod_data_source_block           230310_ht_28_0m
_cod_depositor_comments          'Adding full bibliography for 1574182.cif.'
_cod_original_cell_volume        26354(5)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               1574182
_shelx_shelxl_version_number     2019/2
_shelx_estimated_absorpt_t_max   0.994
_shelx_estimated_absorpt_t_min   0.901
_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), C7(H7), C8(H8), C14(H14), C17(H17), C18(H18),
 C19(H19), C20(H20), C22(H22), C24(H24), C25(H25), C35(H35), C36(H36), C38(H38),
  C48(H48), C53(H53), C54(H54), C55(H55), C56(H56), C58(H58), C59(H59),
 C63(H63), C64(H64), C65(H65), C66(H66)
2.b Idealised Me refined as rotating group:
 C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C44(H44A,H44B,
 H44C), C45(H45A,H45B,H45C), C46(H46A,H46B,H46C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              68036
_shelx_fab_checksum              4330
_olex2_submission_special_instructions 'No special instructions were received'