Information card for entry 4313293

Structure parameters

• Formula: C9 H17 Fe N6 O
• Calculated formula: C9 H17 Fe N6 O
• SMILES: [Fe]12(C#N)(C#N)(C#N)[NH2]C3CC([NH2]1)CC([NH2]2)C3.O
• Title of publication: High-Nuclearity Metal-Cyanide Clusters: Synthesis, Magnetic Properties, and Inclusion Behavior of Open-Cage Species Incorporating [(tach)M(CN)3] (M = Cr, Fe, Co) Complexes
• Authors of publication: Jenny Y. Yang; Matthew P. Shores; Jennifer J. Sokol; Jeffrey R. Long
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 1403 - 1419
• a: 11.5835 ± 0.0012 Å
• b: 12.6132 ± 0.0013 Å
• c: 16.841 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2460.6 ± 0.5 ų
• Cell temperature: 162 ± 2 K
• Ambient diffraction temperature: 162 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0666
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for all reflections: 0.0957
• Weighted residual factors for significantly intense reflections: 0.0838
• Goodness-of-fit parameter for all reflections: 1.032
• Goodness-of-fit parameter for significantly intense reflections: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No