Information card for entry 7001063

Structure parameters

• Formula: C21 H48 N6 Ni O3
• Calculated formula: C21 H48 N6 Ni O3
• SMILES: [Ni]12(OC(C)(C)C)[N](CCN1C(=O)NC(C)C)(CCN2C(=O)NC(C)C)C.[N+](C)(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: 17.6716 ± 0.001 Å
• b: 17.6716 ± 0.001 Å
• c: 21.525 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6721.9 ± 1.1 ų
• Cell temperature: 148 ± 2 K
• Ambient diffraction temperature: 148 ± 2 K
• Number of distinct elements: 5
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.1142
• Residual factor for significantly intense reflections: 0.0996
• Weighted residual factors for significantly intense reflections: 0.3029
• Weighted residual factors for all reflections included in the refinement: 0.3248
• Goodness-of-fit parameter for all reflections included in the refinement: 1.471
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No