Information card for entry 7001061

Structure parameters

• Formula: C13 H28 K N5 Ni O3
• Calculated formula: C13 H28 K N5 Ni O3
• SMILES: [K+].[Ni]12(O)[N](CCN1C(=O)NC(C)C)(CCN2C(=O)NC(C)C)C
• Title of publication: A structure and reactivity analysis of monomeric Ni(ii)–hydroxo complexes prepared from water
• Authors of publication: Powell-Jia, Darla; Ziller, Joseph W.; DiPasquale, Antonio G.; Rheingold, Arnold L.; Borovik, A. S.
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 16
• Pages of publication: 2986 - 2992
• a: 9.6492 ± 0.0009 Å
• b: 9.8057 ± 0.0009 Å
• c: 10.237 ± 0.0009 Å
• α: 86.824 ± 0.002°
• β: 88.467 ± 0.002°
• γ: 74.471 ± 0.002°
• Cell volume: 931.73 ± 0.15 ų
• Cell temperature: 163 ± 2 K
• Ambient diffraction temperature: 163 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0356
• Residual factor for significantly intense reflections: 0.0286
• Weighted residual factors for significantly intense reflections: 0.0716
• Weighted residual factors for all reflections included in the refinement: 0.0757
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No