Tuning phenoxyl-substituted diketopyrrolopyrroles from quinoidal to biradical ground states through (hetero-)aromatic linkers.
Rausch, Rodger; Röhr, Merle I S; Schmidt, David; Krummenacher, Ivo; Braunschweig, Holger; Würthner, Frank; Chemical science 12 (2020) 793–802; doi:10.1039/d0sc05475e

data_1559613
_publ_section_title
;
 Tuning phenoxyl-substituted diketopyrrolopyrroles from quinoidal to
 biradical ground states through (hetero-)aromatic linkers.
;
_journal_issue                   2
_journal_name_full               'Chemical science'
_journal_page_first              793
_journal_page_last               802
_journal_paper_doi               10.1039/d0sc05475e
_journal_volume                  12
_journal_year                    2020
_chemical_formula_moiety         'C58 H78 N2 O6, 2(C H4 O)'
_chemical_formula_sum            'C60 H86 N2 O8'
_chemical_formula_weight         963.30
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_audit_update_record
;
2020-05-06 deposited with the CCDC.	2020-11-18 downloaded from the CCDC.
;
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0682P)^2^+4.5425P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0sc05475e2.cif
_cod_data_source_block           DPP3q
_cod_depositor_comments
;Adding full bibliography for 1559612--1559613.cif.

 Adding full bibliography for 1559612--1559613.cif.
;
_cod_original_cell_volume        5627.9(10)
_cod_original_sg_symbol_H-M      'P 21/n'
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