Geometric Orthogonality as a Recipe for Efficient Intramolecular Charge Generation in Core Substituted NDI Derivatives
Britton, Hugh C.; Martin Santa Daria, Alberto; Lyu, Chao; Augusztin, Andras B.; Cowen, Lewis; Bucar, Dejan-Kresimir; Tabor, Alethea B.; Schroeder, Bob C.; Gómez, Sandra; Marin-Beloqui, Jose Marin; Chemical Science  (2026) –; doi:10.1039/D6SC00456C

data_1576980
_publ_section_title
;
 Geometric orthogonality as a recipe for efficient intramolecular charge
 generation in core substituted NDI derivatives.
;
_journal_issue                   20
_journal_name_full               'Chemical science'
_journal_page_first              10133
_journal_page_last               10144
_journal_paper_doi               10.1039/d6sc00456c
_journal_volume                  17
_journal_year                    2026
_chemical_formula_moiety         'C48 H30 N2 O8, 2(C4 H10 O)'
_chemical_formula_sum            'C56 H50 N2 O10'
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;
2024-12-31 deposited with the CCDC.	2026-03-27 downloaded from the CCDC.
;
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'SuperNova, Dual, Cu at home/near, HyPix-Arc 100'
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_diffrn_source                   'micro-focus sealed X-ray tube'
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_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.119a (Rigaku Oxford Diffraction, 2024)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            purple
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1462P)^2^+0.4603P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_total             4003
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6sc00456c2.cif
_cod_data_source_block           NDI-An_I
_cod_depositor_comments
'Adding full bibliography for 1576979--1576982.cif.'
_cod_original_cell_volume        1143.29(8)
_cod_database_code               1576980
_shelx_shelxl_version_number     2019/3
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