Ladder-type π-conjugated frameworks with multi-heteroatom modulation for narrowband violet-blue multiple-resonance emitters with a low CIE <sub><i>y</i></sub> of 0.03.
Wu, Jian-Rong; Yang, Yue-Jian; Yuan, Hai-Tian; Ge, Shi-Jie; Qu, Yang-Kun; Jiang, Hai-Xiao; Liu, Yin; Zhou, Dong-Ying; Liao, Liang-Sheng; Jiang, Zuo-Quan; Chemical science 17 (2026) 5638–5647; doi:10.1039/d5sc09014h

data_1576920
_publ_section_title
;
 Ladder-type &#x3c0;-conjugated frameworks with multi-heteroatom
 modulation for narrowband violet-blue multiple-resonance emitters with a
 low CIE <sub><i>y</i></sub> of 0.03.
;
_journal_issue                   11
_journal_name_full               'Chemical science'
_journal_page_first              5638
_journal_page_last               5647
_journal_paper_doi               10.1039/d5sc09014h
_journal_volume                  17
_journal_year                    2026
_chemical_formula_moiety         'C82 H65 B4 F4 N3 O4'
_chemical_formula_sum            'C82 H65 B4 F4 N3 O4'
_chemical_formula_weight         1275.61
_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             2025-03-02
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-03-10 deposited with the CCDC.	2026-01-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.372(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.1315(8)
_cell_length_b                   12.5670(5)
_cell_length_c                   32.2663(13)
_cell_measurement_reflns_used    9883
_cell_measurement_temperature    150
_cell_measurement_theta_max      61.434
_cell_measurement_theta_min      2.527
_cell_volume                     8566.2(6)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 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 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_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  0.0966
_diffrn_reflns_av_unetI/netI     0.0724
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            58324
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        58.927
_diffrn_reflns_theta_max         58.927
_diffrn_reflns_theta_min         2.740
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.528
_exptl_absorpt_correction_T_max  0.3148
_exptl_absorpt_correction_T_min  0.1650
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1477 before and 0.1028 after correction.
The Ratio of minimum to maximum transmission is 0.5241.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    0.989
_exptl_crystal_description       needle
_exptl_crystal_F_000             2664
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.375
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       0.00113(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.157
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     887
_refine_ls_number_reflns         11915
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.157
_refine_ls_R_factor_all          0.1562
_refine_ls_R_factor_gt           0.1153
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3120
_refine_ls_wR_factor_ref         0.3479
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6791
_reflns_number_total             11915
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc09014h2.cif
_cod_data_source_block           4f_0m
_cod_database_code               1576920
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.995
_shelx_estimated_absorpt_t_min   0.959
_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:
 C23(H23), C40(H40), C30(H30), C43(H43), C13(H13), C41(H41), C42(H42),
 C16(H16), C2(H2), C37(H37), C5(H5), C34(H34), C6(H6), C78(H78), C35(H35),
 C15(H15), C36(H36), C48(H48), C62(H62), C79(H79), C65(H65), C77(H77), C52(H52),
  C72(H72), C64(H64), C55(H55), C53(H53), C73(H73), C74(H74)
2.b Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C20(H20A,H20B,H20C), C19(H19A,H19B,H19C), C8(H8A,H8B,
 H8C), C67(H67A,H67B,H67C), C10(H10A,H10B,H10C), C9(H9A,H9B,H9C), C57(H57A,H57B,
 H57C), C59(H59A,H59B,H59C), C69(H69A,H69B,H69C), C68(H68A,H68B,H68C), C58(H58A,
 H58B,H58C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'