Information card for entry 4116344

Structure parameters

• Formula: C6 H16 N10 Ni O6
• Calculated formula: C6 H16 N10 Ni O6
• SMILES: [NH3][Ni](N1C(=O)NC(=O)NC1=O)(N1C(=O)NC(=O)NC1=O)([NH3])([NH3])[NH3]
• Title of publication: Tunable Molecular Distortion in a Nickel Complex Coupled to a Reversible Phase Transition in the Crystalline State
• Authors of publication: Larry R. Falvello; Michael A. Hitchman; Fernando Palacio; Isabel Pascual; Arthur J. Schultz; Horst Stratemeier; Milagros Tomás; Esteban P. Urriolabeitia; Dianna M. Young
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1999
• Journal volume: 121
• Pages of publication: 2808 - 2819
• a: 12.0551 ± 0.0006 Å
• b: 7.2825 ± 0.0006 Å
• c: 16.0779 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1411.5 ± 0.15 ų
• Cell temperature: 298 ± 1 K
• Ambient diffraction temperature: 298 ± 1 K
• Number of distinct elements: 5
• Space group number: 69
• Hermann-Mauguin space group symbol: F m m m
• Hall space group symbol: -F 2 2
• Residual factor for all reflections: 0.0593
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for all reflections: 0.1032
• Weighted residual factors for significantly intense reflections: 0.0914
• Goodness-of-fit parameter for all reflections: 1.087
• Goodness-of-fit parameter for significantly intense reflections: 1.116
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No