An aryl-fused redox-active tetrathiafulvalene with enhanced mixed-valence and radical-cation dimer stabilities.
Schröder, Hendrik V; Witte, Felix; Gaedke, Marius; Sobottka, Sebastian; Suntrup, Lisa; Hupatz, Henrik; Valkonen, Arto; Paulus, Beate; Rissanen, Kari; Sarkar, Biprajit; Schalley, Christoph A.; Organic & biomolecular chemistry 16 (2018) 2741–2747; doi:10.1039/c8ob00415c

data_7156167
_publ_section_title
;
 An aryl-fused redox-active tetrathiafulvalene with enhanced mixed-valence
 and radical-cation dimer stabilities.
;
_journal_issue                   15
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              2741
_journal_page_last               2747
_journal_paper_doi               10.1039/c8ob00415c
_journal_volume                  16
_journal_year                    2018
_chemical_formula_sum            'C16 H14 O2 S8'
_chemical_formula_weight         494.75
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-11-21 deposited with the CCDC.
2018-03-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.228(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_c                   14.5044(12)
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_cell_measurement_temperature    100(2)
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_cell_measurement_theta_min      4.260
_cell_volume                     2046.1(3)
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_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'omega + phi scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
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_diffrn_reflns_Laue_measured_fraction_full 0.919
_diffrn_reflns_Laue_measured_fraction_max 0.944
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_diffrn_reflns_limit_l_min       -15
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_exptl_absorpt_correction_type   multi-scan
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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^)+(0.0486P)^2^+3.3038P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.1040
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_reflns_number_total             3555
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           bip305_a(1)
_cod_depositor_comments
'Adding full bibliography for 7156166--7156167.cif.'
_cod_database_code               7156167
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