Information card for entry 4313290

Structure parameters

• Formula: C9 H17 Cr N6 O
• Calculated formula: C9 H15 Cr N6 O
• SMILES: [Cr]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: 11.8998 ± 0.0005 Å
• b: 8.391 ± 0.0004 Å
• c: 12.78 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1276.1 ± 0.1 ų
• Cell temperature: 155 ± 2 K
• Ambient diffraction temperature: 155 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0209
• Residual factor for significantly intense reflections: 0.019
• Weighted residual factors for all reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.0451
• Goodness-of-fit parameter for all reflections: 0.95
• Goodness-of-fit parameter for significantly intense reflections: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No