Diazazethrene bisimide: a strongly electron-accepting π-system synthesized <i>via</i> the incorporation of both imide substituents and imine-type nitrogen atoms into zethrene.
Tajima, Keita; Matsuo, Kyohei; Yamada, Hiroko; Fukui, Norihito; Shinokubo, Hiroshi; Chemical science 14 (2023) 635–642; doi:10.1039/d2sc05992d

data_1568059
_publ_section_title
;
 Diazazethrene bisimide: a strongly electron-accepting &#x3c0;-system
 synthesized <i>via</i> the incorporation of both imide substituents and
 imine-type nitrogen atoms into zethrene.
;
_journal_issue                   3
_journal_name_full               'Chemical science'
_journal_page_first              635
_journal_page_last               642
_journal_paper_doi               10.1039/d2sc05992d
_journal_volume                  14
_journal_year                    2023
_chemical_formula_sum            'C52 H49 N4 O4'
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_audit_update_record
;
2022-10-05 deposited with the CCDC.	2022-12-06 downloaded from the CCDC.
;
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_cell_angle_gamma                90
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_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      93(2)
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'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
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_diffrn_reflns_point_group_measured_fraction_full 0.957
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_diffrn_source                   'fine-focus sealed X-ray tube'
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_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_description       prism
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_exptl_crystal_size_mid          0.184
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_refine_ls_abs_structure_details
;
 Flack x determined using 1389 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -1.3(10)
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         7444
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_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.1163
_refine_ls_R_factor_gt           0.0706
_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^)+(0.0696P)^2^+32.0209P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1505
_refine_ls_wR_factor_ref         0.1863
_reflns_Friedel_coverage         0.760
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_reflns_Friedel_fraction_max     0.891
_reflns_number_gt                4760
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2sc05992d2.cif
_cod_data_source_block           C5dimer
_cod_depositor_comments
'Adding full bibliography for 1568056--1568059.cif.'
_cod_database_code               1568059
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