Regulation of aggregation-enhanced thermally activated delayed fluorescence in butterfly-shaped donor-acceptor conjugates.
Upadhyay, Manoj; Ray, Debdas; Chemical communications (Cambridge, England) 61 (2025) 5015–5018; doi:10.1039/d5cc00015g

data_7134277
_publ_section_title
;
 Regulation of aggregation-enhanced thermally activated delayed
 fluorescence in butterfly-shaped donor-acceptor conjugates.
;
_journal_issue                   26
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              5015
_journal_page_last               5018
_journal_paper_doi               10.1039/d5cc00015g
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C58 H34 N4 O4'
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_chemical_name_systematic
4,5-bis(4-benzoylphenoxy)-3,6-di(9H-carbazol-9-yl)phthalonitrile
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
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_atom_sites_solution_hydrogens   geom
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Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
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2025-01-01 deposited with the CCDC.	2025-02-24 downloaded from the CCDC.
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_diffrn_reflns_av_unetI/netI     0.0198
_diffrn_reflns_Laue_measured_fraction_full 0.996
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_diffrn_reflns_point_group_measured_fraction_full 0.996
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_diffrn_source                   X-Ray
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;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
The \l/2 correction factor is Not present.
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'Re-crystallisation from solvent: Dichloromethane AND hexane'
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_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/1 (Sheldrick 2019)'
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1438P)^2^+4.4556P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2131
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_reflns_Friedel_coverage         0.000
_reflns_number_gt                2928
_reflns_number_total             4605
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments
'Adding full bibliography for 7134277--7134278.cif.'
_cod_database_code               7134277
_shelx_shelxl_version_number     2019/1
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_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C6'(H6'), C16(H16), C13(H13), C9(H9), C12(H12), C6(H6), C15(H15), C9'(H9'),
 C7'(H7'), C8'(H8'), C19(H19), C23(H23), C7(H7), C8(H8), C22(H22), C20(H20),
 C21(H21)
;
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_olex2_submission_special_instructions 'No special instructions were received'