Information card for entry 4116347

Structure parameters

• Formula: C6 H16 N10 Ni O6
• Calculated formula: C6 H16 N10 Ni O6
• 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: 12.0338 ± 0.0011 Å
• b: 7.2535 ± 0.001 Å
• c: 15.9377 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1391.2 ± 0.3 ų
• Cell temperature: 223 ± 1 K
• Ambient diffraction temperature: 223 ± 1 K
• Number of distinct elements: 5
• Space group number: 63
• Hermann-Mauguin space group symbol: C m c m
• Hall space group symbol: -C 2c 2
• Residual factor for all reflections: 0.0416
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0858
• Weighted residual factors for all reflections included in the refinement: 0.0895
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No