Information card for entry 4346176

Structure parameters

• Formula: C40 H48 Co N2 O4
• Calculated formula: C40 H48 Co N2 O4
• SMILES: C(C)(C)(c1c2O[Co]34([n]5cccc6c5c5[n]3cccc5cc6)(Oc2c(cc1)C(C)(C)C)Oc1c(c(ccc1C(C)(C)C)C(C)(C)C)O4)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: 10.6017 ± 0.0005 Å
• b: 31.7284 ± 0.0015 Å
• c: 12.2126 ± 0.0007 Å
• α: 90°
• β: 114.634 ± 0.006°
• γ: 90°
• Cell volume: 3734.1 ± 0.4 ų
• Cell temperature: 281 ± 2 K
• Ambient diffraction temperature: 281 ± 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: 0.1135
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.1152
• Weighted residual factors for all reflections included in the refinement: 0.1361
• Goodness-of-fit parameter for all reflections included in the refinement: 0.95
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No