A family of dioxyarylene linked di-o-quinones. Structural dependence on the topology of the linker: a comparative study
Cherkasova, Anna V.; Martyanov, Konstantin A.; Rychagova, Elena A.; Kozhanov, Konstantin A.; Cherkasov, Anton V.; Kuropatov, Viacheslav A.; New Journal of Chemistry 48 (2024) 18075–18087; doi:10.1039/D4NJ03965C

data_7063463
_publ_section_title
;
 A family of dioxyarylene linked di-o-quinones. Structural dependence on
 the topology of the linker: a comparative study
;
_journal_issue                   42
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              18075
_journal_page_last               18087
_journal_paper_doi               10.1039/D4NJ03965C
_journal_volume                  48
_journal_year                    2024
_chemical_formula_moiety         'C38 H44 O6'
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_space_group_name_H-M_alt        'P 1 21/c 1'
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_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-06-24 deposited with the CCDC.	2024-09-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_computing_cell_refinement       'CAP 40.84a'
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_computing_structure_refinement  'SHELXL 2018/3'
_computing_structure_solution    'SHELXT 2014/5'
_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku OD Xcalibur E'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
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_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'CAP 40.84a'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_description       prism
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_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.1126
_refine_ls_R_factor_gt           0.0759
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0550P)^2^+4.9374P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1687
_refine_ls_wR_factor_ref         0.1884
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4002
_reflns_number_total             5851
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4nj03965c2.cif
_cod_data_source_block           C38H44O6
_cod_depositor_comments
'Adding full bibliography for 7063461--7063463.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7063463
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.956
_shelx_estimated_absorpt_t_max   0.984
_shelx_res_checksum              65085
_shelx_hkl_checksum              69149