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_1576981
_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, 0.333[C4H10O], 1[C4H8O]'
_chemical_formula_sum            'C53.33 H41.33 N2 O9.33'
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_space_group_name_Hall           '-P 1'
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_atom_sites_solution_hydrogens   geom
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_audit_update_record
;
2024-12-31 deposited with the CCDC.	2026-03-27 downloaded from the CCDC.
;
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_cell_length_b                   12.7452(2)
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_cell_measurement_theta_min      3.7410
_cell_volume                     3175.70(10)
_computing_cell_refinement       'CrysAlisPro 1.171.42.60a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.60a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.60a (Rigaku OD, 2022)'
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_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle diffractometer'
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'SuperNova, Dual, Cu at home/near, HyPix-Arc 100'
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_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
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_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            44069
_diffrn_reflns_point_group_measured_fraction_full 0.998
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_diffrn_source                   'micro-focus sealed X-ray tube'
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_exptl_absorpt_coefficient_mu    0.757
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_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.90 (Rigaku Oxford Diffraction, 2023)
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
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_description       block
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_refine_diff_density_max         0.359
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     809
_refine_ls_number_reflns         11202
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0655
_refine_ls_R_factor_gt           0.0473
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0743P)^2^+0.2478P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1261
_refine_ls_wR_factor_ref         0.1345
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8184
_reflns_number_total             11202
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6sc00456c2.cif
_cod_data_source_block           NDI-An_II
_cod_depositor_comments
'Adding full bibliography for 1576979--1576982.cif.'
_cod_database_code               1576981
_shelx_shelxl_version_number     2019/3
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              75227
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