Information card for entry 4109403

Structure parameters

• Formula: C108 H96 Fe5 N24
• Calculated formula: C108 H96 Fe5 N24
• SMILES: [Fe]123([N]#C[Fe]4(C#[N][Fe]56([N]#C[Fe](C#[N]1)(C#[N][Fe]17([N]#C4)([n]4c8c9[n]1cc(c(c9ccc8c(c(c4)C)C)C)C)[n]1c4c8[n]7cc(c(c8ccc4c(c(c1)C)C)C)C)(C#N)(C#N)C#N)([n]1c4c7[n]5cc(c(c7ccc4c(c(c1)C)C)C)C)[n]1c4c5[n]6cc(c(c5ccc4c(c(c1)C)C)C)C)(C#N)(C#N)C#N)([n]1c4c5[n]2cc(c(c5ccc4c(c(c1)C)C)C)C)[n]1c2c4[n]3cc(c(c4ccc2c(c(c1)C)C)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: 18.967 ± 0.005 Å
• b: 24.818 ± 0.007 Å
• c: 24.44 ± 0.006 Å
• α: 90°
• β: 97.682 ± 0.006°
• γ: 90°
• Cell volume: 11401 ± 5 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 4
• 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: 0.2027
• Residual factor for significantly intense reflections: 0.0877
• Weighted residual factors for significantly intense reflections: 0.187
• Weighted residual factors for all reflections included in the refinement: 0.2061
• Goodness-of-fit parameter for all reflections included in the refinement: 0.981
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No