Information card for entry 7001065

Structure parameters

• Common name: DAP-B-039
• Formula: C17 H40 N6 Ni O3
• Calculated formula: C17 H40 N6 Ni O3
• SMILES: C[N]12CCN(C(=O)NC(C)C)[Ni]2(N(CC1)C(=O)NC(C)C)O.C[N+](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: 19.1117 ± 0.0019 Å
• b: 11.0948 ± 0.001 Å
• c: 21.533 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4565.9 ± 0.7 ų
• Cell temperature: 208 ± 2 K
• Ambient diffraction temperature: 208 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0799
• Residual factor for significantly intense reflections: 0.0675
• Weighted residual factors for significantly intense reflections: 0.2034
• Weighted residual factors for all reflections included in the refinement: 0.2208
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No