Information card for entry 4109402

Structure parameters

• Formula: C108 H96 Fe2 N24 Zn3
• Calculated formula: C108 H96 Fe2 N24 Zn3
• SMILES: [Zn]123([N]#C[Fe]4(C#[N][Zn]56([N]#C[Fe](C#[N]1)(C#[N][Zn]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: 19.425 ± 0.003 Å
• b: 25.331 ± 0.004 Å
• c: 24.729 ± 0.004 Å
• α: 90°
• β: 98.142 ± 0.003°
• γ: 90°
• Cell volume: 12045 ± 3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.1488
• Residual factor for significantly intense reflections: 0.0727
• Weighted residual factors for significantly intense reflections: 0.1582
• Weighted residual factors for all reflections included in the refinement: 0.172
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No