Information card for entry 7005993

Structure parameters

• Formula: C6 H20 N4 Ni O6
• Calculated formula: C6 H20 N4 Ni O6
• SMILES: [Ni]123[NH2]CCN1C(=O)C(=O)N2CC[NH2]3.O.O.O.O
• Title of publication: Crystal and molecular structures of related nickel(II) complexes of open-chain and macrocyclic oxamide-based ligands and the peculiarities of water aggregates in their crystal lattices.
• Authors of publication: Gavrish, Sergey P.; Lampeka, Yaroslaw D.; Lightfoot, Philip; Pritzkow, Hans
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2007
• Journal issue: 41
• Pages of publication: 4708 - 4714
• a: 7.8979 ± 0.0006 Å
• b: 7.6099 ± 0.0006 Å
• c: 20.9804 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1260.97 ± 0.17 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0238
• Residual factor for significantly intense reflections: 0.0233
• Weighted residual factors for significantly intense reflections: 0.0607
• Weighted residual factors for all reflections included in the refinement: 0.0609
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No