Information card for entry 2005245

Structure parameters

• Chemical name: Bis[di(2-aminoethyl)amine]nickel(II) chloride monohydrate
• Formula: C8 H28 Cl2 N6 Ni O
• Calculated formula: C8 H28 Cl2 N6 Ni O
• SMILES: [Ni]1234([NH2]CC[NH]1CC[NH2]2)[NH2]CC[NH]3CC[NH2]4.[Cl-].[Cl-].O
• Title of publication: Bis[di(2-aminoethyl)amine-<i>N</i>,<i>N</i>',<i>N</i>'']nickel(II) Chloride Monohydrate, a Redetermination
• Authors of publication: Hynes, R. C.; Willis, C. J.; Vittal, J. J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 8
• Pages of publication: 1879 - 1881
• a: 13.511 ± 0.001 Å
• b: 8.72 ± 0.001 Å
• c: 13.972 ± 0.002 Å
• α: 90°
• β: 102.177 ± 0.009°
• γ: 90°
• Cell volume: 1609.1 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0488
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for all reflections: 0.0833
• Weighted residual factors for significantly intense reflections: 0.077
• Goodness-of-fit parameter for all reflections: 1.034
• Goodness-of-fit parameter for significantly intense reflections: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No