Information card for entry 7059655

Structure parameters

• Common name: no
• Chemical name: dianion salt of flavanthrone with tetrabutylphosphonium cations, o-dichlobenzene solvate
• Formula: C63 H86 Cl N2 O2 P2
• Calculated formula: C63 H86 Cl N2 O2 P2
• Title of publication: Flavanthrone ‒ a new ligand with accessible radical anion and dianion states: preparation of zwitterionic {(Cp2V)2(flavanthrone)} and {(Cp2V)2(chloranil)} complexes
• Authors of publication: Konarev, Dmitri V.; Andronov, Mikhail G.; Batov, Mikhail S.; Kuzmin, Alexey V.; Khasanov, Salavat S.; Shestakov, Alexander F.; Otsuka, Akihiro; Yamochi, Hideki; Kitagawa, Hiroshi; Lyubovskaya, Rimma N.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2020
• Journal volume: 44
• Journal issue: 26
• Pages of publication: 10849 - 10858
• a: 10.4142 ± 0.0006 Å
• b: 15.4474 ± 0.0015 Å
• c: 18.1276 ± 0.0016 Å
• α: 89.892 ± 0.007°
• β: 84.445 ± 0.006°
• γ: 72.298 ± 0.007°
• Cell volume: 2763.9 ± 0.4 ų
• Cell temperature: 109 ± 2 K
• Ambient diffraction temperature: 109 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.139
• Residual factor for significantly intense reflections: 0.0738
• Weighted residual factors for significantly intense reflections: 0.1621
• Weighted residual factors for all reflections included in the refinement: 0.2036
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No