Information card for entry 7011083

Structure parameters

• Formula: C12 H20 N4 Ni O3
• Calculated formula: C12 H20 N4 Ni O3
• SMILES: C1CC[C@H]2C(=O)N3CCN4[Ni]3([NH]12)[NH]1CCC[C@H]1C4=O.O
• Title of publication: Nickel(II) complexes with amide ligands: oxidative dehydrogenation of the amines in a tetradentate diamide‒diamine ligand
• Authors of publication: Colin L. Weeks; Peter Turner; Ronald R. Fenton; Peter A. Lay
• Journal of publication: J. Chem. Soc., Dalton Trans.
• Year of publication: 2002
• Journal issue: 6
• Pages of publication: 931 - 940
• a: 8.5856 ± 0.0014 Å
• b: 8.5856 Å
• c: 17.3694 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1108.8 ± 0.2 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 154
• Hermann-Mauguin space group symbol: P 32 2 1
• Hall space group symbol: P 32 2"
• Residual factor for all reflections: 0.0418
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.1068
• Weighted residual factors for all reflections included in the refinement: 0.1093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No