A highly contorted push-pull naphthalenediimide dimer and evidence of intramolecular singlet exciton fission.
Bansal, Deepak; Kundu, Arup; Singh, Vijay Pal; Pal, Arun K.; Datta, Ayan; Dasgupta, Jyotishman; Mukhopadhyay, Pritam; Chemical science 13 (2022) 11506–11512; doi:10.1039/d2sc04187a

data_1567666
_publ_section_title
;
 A highly contorted push-pull naphthalenediimide dimer and evidence of
 intramolecular singlet exciton fission.
;
_journal_issue                   39
_journal_name_full               'Chemical science'
_journal_page_first              11506
_journal_page_last               11512
_journal_paper_doi               10.1039/d2sc04187a
_journal_volume                  13
_journal_year                    2022
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C56 H64 N8 O8'
_chemical_formula_sum            'C56 H64 N8 O8'
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_space_group_name_Hall           'P 4nw 2abw'
_space_group_name_H-M_alt        'P 43 21 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-05-07 deposited with the CCDC.	2022-09-05 downloaded from the CCDC.
;
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_computing_cell_refinement       'Bruker SAINT'
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_computing_molecular_graphics    'Bruker SHELXTL'
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_diffrn_radiation_type           MoK\a
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_diffrn_source                   'fine-focus sealed tube'
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_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   2(4)
_refine_ls_extinction_coef       0.0053(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
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_refine_ls_R_factor_all          0.1962
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_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1470P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.2363
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_reflns_number_gt                2072
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2sc04187a2.cif
_cod_data_source_block           PPD
_cod_depositor_comments
'Adding full bibliography for 1567665--1567666.cif.'
_cod_original_cell_volume        5192.4(7)
_cod_database_code               1567666
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.983
_shelx_estimated_absorpt_t_max   0.986
_shelx_res_checksum              84927
_shelx_hkl_checksum              50066