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_1576919
_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 H80 B3 N3 O4, C H2 Cl2'
_chemical_formula_sum            'C87 H82 B3 Cl2 N3 O4'
_chemical_formula_weight         1336.88
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-05-15
_audit_creation_method
;
Olex2 1.5
(compiled 2025.04.05 svn.rf049d14d for OlexSys, GUI svn.r7224)
;
_audit_update_record
;
2025-05-20 deposited with the CCDC.	2026-01-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.179(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.9689(6)
_cell_length_b                   19.0091(8)
_cell_length_c                   14.0226(6)
_cell_measurement_reflns_used    5873
_cell_measurement_temperature    170
_cell_measurement_theta_max      63.21
_cell_measurement_theta_min      3.24
_cell_volume                     3625.4(3)
_computing_cell_refinement       'SAINT V8.41 (?, 2016)'
_computing_data_reduction        'SAINT V8.41 (?, 2016)'
_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  (Sheldrick, 2015)'
_diffrn_ambient_temperature      170
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_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  0.0768
_diffrn_reflns_av_unetI/netI     0.0947
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            19344
_diffrn_reflns_point_group_measured_fraction_full 0.897
_diffrn_reflns_point_group_measured_fraction_max 0.896
_diffrn_reflns_theta_full        58.931
_diffrn_reflns_theta_max         58.931
_diffrn_reflns_theta_min         3.237
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.225
_exptl_absorpt_correction_T_max  0.7520
_exptl_absorpt_correction_T_min  0.4977
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1176 before and 0.0853 after correction.
The Ratio of minimum to maximum transmission is 0.6618.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_description       block
_exptl_crystal_F_000             1412
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.488
_refine_diff_density_min         -0.614
_refine_diff_density_rms         0.062
_refine_ls_abs_structure_details
;
 Flack x determined using 2540 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.18(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     908
_refine_ls_number_reflns         9359
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0983
_refine_ls_R_factor_gt           0.0740
_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^)+(0.0990P)^2^+2.6404P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1843
_refine_ls_wR_factor_ref         0.2003
_reflns_Friedel_coverage         0.788
_reflns_Friedel_fraction_full    0.819
_reflns_Friedel_fraction_max     0.819
_reflns_number_gt                7444
_reflns_number_total             9359
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc09014h2.cif
_cod_data_source_block           bo3_0m
_cod_database_code               1576919
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.964
_shelx_estimated_absorpt_t_min   0.908
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C34) \\sim Ueq, Uanis(Cl2) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
3.a Secondary CH2 refined with riding coordinates:
 C34(H34A,H34B)
3.b Aromatic/amide H refined with riding coordinates:
 C85(H85), C79(H79), C75(H75), C92(H92), C57(H57), C32(H32), C66(H66),
 C77(H77), C14(H14), C16(H16), C25(H25), C3(H3), C83(H83), C69(H69), C19(H19),
 C23(H23), C97(H97), C29(H29), C8(H8), C60(H60), C87(H87), C20(H20), C68(H68),
 C40(H40), C21(H21), C27(H27), C37(H37), C22(H22), C2(H2), C38(H38), C28(H28),
 C26(H26)
3.c Idealised Me refined as rotating group:
 C89(H89A,H89B,H89C), C71(H71A,H71B,H71C), C73(H73A,H73B,H73C), C72(H72A,H72B,
 H72C), C94(H94A,H94B,H94C), C88(H88A,H88B,H88C), C96(H96A,H96B,H96C), C63(H63A,
 H63B,H63C), C80(H80A,H80B,H80C), C81(H81A,H81B,H81C), C42(H42A,H42B,H42C),
 C65(H65A,H65B,H65C), C95(H95A,H95B,H95C), C44(H44A,H44B,H44C), C64(H64A,H64B,
 H64C), C43(H43A,H43B,H43C)
;
_olex2_submission_special_instructions 'No special instructions were received'