Information card for entry 2240039

Structure parameters

• Chemical name: Bis[(5-amino-1<i>H</i>-1,2,4-triazol-3-yl-κ<i>N</i>^4^)acetato-κ<i>O</i>]diaquanickel(II) dihydrate
• Formula: C8 H18 N8 Ni O8
• Calculated formula: C8 H18 N8 Ni O8
• SMILES: [Ni]12([n]3c([nH]nc3CC(=O)O1)N)([n]1c([nH]nc1CC(=O)O2)N)([OH2])[OH2].O.O
• Title of publication: Crystal structure of bis[(5-amino-1<i>H</i>-1,2,4-triazol-3-yl-κ<i>N</i>^4^)acetato-κ<i>O</i>]diaquanickel(II) dihydrate
• Authors of publication: Chernyshev, Victor M.; Chernysheva, Anna V.; Abagyan, Raisa S.; Rybakov, Victor B.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 11
• Pages of publication: 286 - 289
• a: 7.627 ± 0.0017 Å
• b: 7.2603 ± 0.0016 Å
• c: 13.58 ± 0.003 Å
• α: 90°
• β: 91.91 ± 0.02°
• γ: 90°
• Cell volume: 751.6 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0581
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0693
• Weighted residual factors for all reflections included in the refinement: 0.0767
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.56085 Å
• Diffraction radiation type: AgKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes