Information card for entry 4346171

Structure parameters

• Formula: C40 H48 Co N2 O4
• Calculated formula: C40 H48 Co N2 O4
• SMILES: c12c(ccc(c2O[Co]23(O1)([n]1cccc4c1c1[n]2cccc1cc4)Oc1c(c(ccc1C(C)(C)C)C(C)(C)C)O3)C(C)(C)C)C(C)(C)C
• Title of publication: Lattice-Modulated Phase Transition Coupled with Redox-Isomeric Interconversion of o-Semiquinone-Catecholato into Bis(o-semiquinonato) Cobalt Complexes.
• Authors of publication: Bubnov, Michael P.; Skorodumova, Nina A.; Arapova, Alla V.; Smirnova, Natalia N.; Samsonov, Maxim A.; Fukin, Georgy K.; Cherkasov, Vladimir K.; Abakumov, Gleb A.
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 16
• Pages of publication: 7767 - 7773
• a: 10.6356 ± 0.0006 Å
• b: 30.7654 ± 0.0014 Å
• c: 12.2285 ± 0.0008 Å
• α: 90°
• β: 113.438 ± 0.007°
• γ: 90°
• Cell volume: 3671.1 ± 0.4 ų
• Cell temperature: 240 ± 2 K
• Ambient diffraction temperature: 240 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0935
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.1242
• Weighted residual factors for all reflections included in the refinement: 0.1392
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No