Information card for entry 4321999

Structure parameters

• Formula: C5 H15 N Ni O12
• Calculated formula: C5 H15 N2 Ni O12
• Title of publication: First Row Transition Metal Complexes of 1-Methylcyclobutenedione, a Monosubstituted Squarate Ligand
• Authors of publication: Bert D. Alleyne; Hazel-Ann Hosein; Hema Jaggernauth; Lincoln A. Hall; Andrew J. P. White; David J. Williams
• Journal of publication: Inorganic Chemistry
• Year of publication: 1999
• Journal volume: 38
• Pages of publication: 2416 - 2421
• a: 6.5473 ± 0.0007 Å
• b: 14.671 ± 0.002 Å
• c: 7.2687 ± 0.0011 Å
• α: 90°
• β: 114.929 ± 0.009°
• γ: 90°
• Cell volume: 633.15 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0288
• Residual factor for significantly intense reflections: 0.0262
• Weighted residual factors for all reflections: 0.0749
• Weighted residual factors for significantly intense reflections: 0.0726
• Goodness-of-fit parameter for all reflections: 1.064
• Goodness-of-fit parameter for significantly intense reflections: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No