Information card for entry 4109408

Structure parameters

• Formula: C108 H96 Cr2 Fe3 N24
• Calculated formula: C108 H96 Cr2 Fe3 N24
• SMILES: C1[Fe]23([n]4c5c6c(c(c(c[n]26)C)C)ccc5c(c(c4)C)C)([n]2c4c5c(ccc4c(c(c2)C)C)c(c(c[n]35)C)C)C#[N][Cr]2(C#N)(C#N)(C#N)[N]#C[Fe]34(C#[N][Cr](C#N)(C#N)(C#N)([N]#1)[N]#C[Fe]15([n]6c7c8c(ccc7c(c(c6)C)C)c(c(c[n]18)C)C)(C#[N]2)[n]1c2c6c(ccc2c(c(c1)C)C)c(c(c[n]56)C)C)([n]1c2c5c(ccc2c(c(c1)C)C)c(c(c[n]35)C)C)[n]1c2c3c(ccc2c(c(c1)C)C)c(c(c[n]43)C)C
• 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: 24.8535 ± 0.0012 Å
• b: 24.8535 ± 0.0012 Å
• c: 20.228 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 10820.8 ± 1.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 154
• Hermann-Mauguin space group symbol: P 32 2 1
• Hall space group symbol: P 32 2"
• Residual factor for all reflections: 0.1049
• Residual factor for significantly intense reflections: 0.0818
• Weighted residual factors for significantly intense reflections: 0.2061
• Weighted residual factors for all reflections included in the refinement: 0.2199
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No