Information card for entry 2020819

Structure parameters

• Chemical name: Bis(1,1'-dimethyl-4,4'-bipyridine-1,1'-diium) hexacyanidoferrate(II) octahydrate
• Formula: C30 H44 Fe N10 O8
• Calculated formula: C30 H44 Fe N10 O8
• SMILES: [Fe](C#N)(C#N)(C#N)(C#N)(C#N)C#N.O.O.O.O.O.O.O.O.[n+]1(ccc(cc1)c1cc[n+](cc1)C)C.[n+]1(ccc(cc1)c1cc[n+](cc1)C)C
• Title of publication: A charge-transfer salt composed of methyl viologen and hexacyanidoferrate(II)
• Authors of publication: Tanaka, Rikako; Matsushita, Nobuyuki
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 6
• Pages of publication: 476 - 480
• a: 8.73056 ± 0.00018 Å
• b: 11.7379 ± 0.0003 Å
• c: 17.619 ± 0.0007 Å
• α: 90°
• β: 102.142 ± 0.0008°
• γ: 90°
• Cell volume: 1765.17 ± 0.09 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0489
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.1221
• Weighted residual factors for all reflections included in the refinement: 0.1303
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes