Information card for entry 4109407

Structure parameters

• Formula: C108 H96 Co2 Fe3 N24
• Calculated formula: C108 H96 Co2 Fe3 N24
• SMILES: [Co]12(C#[N][Fe]34([N]#C[Co](C#[N][Fe]56(N#[C]1)([n]1c7c8[n]5cc(c(c8ccc7c(c(c1)C)C)C)C)[n]1c5c7[n]6cc(c(c7ccc5c(c(c1)C)C)C)C)(C#[N][Fe]15([N]#C2)([n]2c6c7[n]1cc(c(c7ccc6c(c(c2)C)C)C)C)[n]1c2c6[n]5cc(c(c6ccc2c(c(c1)C)C)C)C)(C#N)(C#N)C#N)([n]1c2c5[n]3cc(c(c5ccc2c(c(c1)C)C)C)C)[n]1c2c3[n]4cc(c(c3ccc2c(c(c1)C)C)C)C)(C#N)(C#N)C#N
• Title of publication: Properties of Prussian Blue Materials Manifested in Molecular Complexes: Observation of Cyanide Linkage Isomerism and Spin-Crossover Behavior in Pentanuclear Cyanide Clusters
• Authors of publication: Mikhail Shatruk; Alina Dragulescu-Andrasi; Kristen Chambers; Sebastian A. Stoian; Emile L. Bominaar; Catalina Achim; Kim R. Dunbar
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 6104 - 6116
• a: 19.485 ± 0.014 Å
• b: 25.326 ± 0.018 Å
• c: 25.145 ± 0.02 Å
• α: 90°
• β: 97.255 ± 0.014°
• γ: 90°
• Cell volume: 12309 ± 16 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.2575
• Residual factor for significantly intense reflections: 0.0933
• Weighted residual factors for significantly intense reflections: 0.2187
• Weighted residual factors for all reflections included in the refinement: 0.3095
• Goodness-of-fit parameter for all reflections included in the refinement: 0.685
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No