Information card for entry 2226820

Structure parameters

• Chemical name: Diaquabis(4-methoxybenzoato-κ<i>O</i>)bis(nicotinamide-κ<i>N</i>^1^)nickel(II) dihydrate
• Formula: C28 H34 N4 Ni O12
• Calculated formula: C28 H34 N4 Ni O12
• SMILES: c1[n](cc(cc1)C(=O)N)[Ni]([n]1cccc(c1)C(=O)N)(OC(=O)c1ccc(cc1)OC)(OC(=O)c1ccc(cc1)OC)([OH2])[OH2].O.O
• Title of publication: Diaquabis(4-methoxybenzoato-κ<i>O</i>)bis(nicotinamide-κ<i>N</i>^1^)nickel(II) dihydrate
• Authors of publication: Hökelek, Tuncer; Dal, Hakan; Tercan, Barış; Tenlik, Erdinç; Necefoğlu, Hacali
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 8
• Pages of publication: m891 - m892
• a: 8.1279 ± 0.0002 Å
• b: 9.7006 ± 0.0002 Å
• c: 10.0636 ± 0.0003 Å
• α: 101.637 ± 0.003°
• β: 91.634 ± 0.002°
• γ: 105.137 ± 0.003°
• Cell volume: 747.42 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0295
• Residual factor for significantly intense reflections: 0.0261
• Weighted residual factors for significantly intense reflections: 0.065
• Weighted residual factors for all reflections included in the refinement: 0.0671
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes