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_1576918
_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         'C86 H77 B4 N3 O4'
_chemical_formula_sum            'C86 H77 B4 N3 O4'
_chemical_formula_weight         1259.74
_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             2024-12-09
_audit_creation_method
;
Olex2 1.5-beta
(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                92.677(2)
_cell_angle_beta                 108.915(2)
_cell_angle_gamma                93.710(2)
_cell_formula_units_Z            4
_cell_length_a                   18.8242(8)
_cell_length_b                   20.1227(9)
_cell_length_c                   22.8761(10)
_cell_measurement_reflns_used    9972
_cell_measurement_temperature    170
_cell_measurement_theta_max      63.718
_cell_measurement_theta_min      2.490
_cell_volume                     8159.2(6)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      170
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'D8 VENTURE'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0873
_diffrn_reflns_av_unetI/netI     0.1008
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            56825
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        64.047
_diffrn_reflns_theta_max         64.047
_diffrn_reflns_theta_min         2.047
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.475
_exptl_absorpt_correction_T_max  0.7524
_exptl_absorpt_correction_T_min  0.5330
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1180 before and 0.0709 after correction.
The Ratio of minimum to maximum transmission is 0.7084.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.026
_exptl_crystal_description       block
_exptl_crystal_F_000             2664
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.371
_refine_diff_density_min         -0.482
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1810
_refine_ls_number_reflns         26618
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.1333
_refine_ls_R_factor_gt           0.0962
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1712P)^2^+5.7353P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2763
_refine_ls_wR_factor_ref         0.3066
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16715
_reflns_number_total             26618
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc09014h2.cif
_cod_data_source_block           4t_0m
_cod_database_code               1576918
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.977
_shelx_estimated_absorpt_t_min   0.932
_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. Rigid bond restraints
 C98, C99, C97, C96, C94, C95
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
3. Uiso/Uaniso restraints and constraints
C98 \\sim C99 \\sim C97 \\sim C96 \\sim C94 \\sim C95: within 2A with sigma of
0.005 and sigma for terminal atoms of 0.01 within 2A
Uanis(C98) \\sim Ueq, Uanis(C99) \\sim Ueq, Uanis(C96) \\sim Ueq, Uanis(C94)
\\sim Ueq, Uanis(C95) \\sim Ueq: with sigma of 0.005 and sigma for terminal
atoms of 0.01
4. Others
 Sof(C99)=Sof(H99A)=Sof(H99B)=Sof(H99C)=Sof(C96)=Sof(H96A)=Sof(H96B)=Sof(H96C)=
 Sof(C95)=Sof(H95A)=Sof(H95B)=Sof(H95C)=1-FVAR(1)
 Sof(C94)=Sof(H94A)=Sof(H94B)=Sof(H94C)=Sof(C97)=Sof(H97A)=Sof(H97B)=Sof(H97C)=
 Sof(C98)=Sof(H98A)=Sof(H98B)=Sof(H98C)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C69(H69), C21(H21), C16(H16), C32(H32), C60(H60), C81(H81), C22(H22),
 C19(H19), C88(H88), C126(H126), C54(H54), C152(H152), C78(H78), C63(H63),
 C79(H79), C72(H72), C114(H114), C117(H117), C120(H120), C59(H59), C143(H143),
 C57(H57), C119(H119), C71(H71), C42(H42), C118(H118), C135(H135), C102(H102),
 C123(H123), C147(H147), C125(H125), C46(H46), C168(H168), C132(H132),
 C158(H158), C5(H5), C2(H2), C66(H66), C58(H58), C6(H6), C124(H124), C34(H34),
 C171(H171), C105(H105), C139(H139), C38(H38), C161(H161), C145(H145), C64(H64),
  C65(H65), C104(H104), C170(H170), C44(H44), C91(H91), C137(H137), C160(H160),
 C90(H90), C36(H36)
5.b Idealised Me refined as rotating group:
 C107(H10A,H10B,H10C), C84(H84A,H84B,H84C), C24(H24A,H24B,H24C), C173(H17A,
 H17B,H17C), C86(H86A,H86B,H86C), C74(H74A,H74B,H74C), C149(H14A,H14B,H14C),
 C26(H26A,H26B,H26C), C76(H76A,H76B,H76C), C109(H10D,H10E,H10F), C75(H75A,H75B,
 H75C), C85(H85A,H85B,H85C), C8(H8A,H8B,H8C), C48(H48A,H48B,H48C), C141(H14D,
 H14E,H14F), C148(H14G,H14H,H14I), C175(H17D,H17E,H17F), C25(H25A,H25B,H25C),
 C108(H10G,H10H,H10I), C140(H14J,H14K,H14L), C174(H17G,H17H,H17I), C47(H47A,
 H47B,H47C), C10(H10J,H10K,H10L), C39(H39A,H39B,H39C), C9(H9A,H9B,H9C),
 C40(H40A,H40B,H40C), C163(H16A,H16B,H16C), C165(H16D,H16E,H16F), C164(H16G,
 H16H,H16I), C94(H94A,H94B,H94C), C97(H97A,H97B,H97C), C99(H99A,H99B,H99C),
 C96(H96A,H96B,H96C), C95(H95A,H95B,H95C), C98(H98A,H98B,H98C)
;
_olex2_submission_special_instructions 'No special instructions were received'