Information card for entry 2225713

Structure parameters

• Chemical name: Diaquabis(4-methylbenzoato-κ<i>O</i>)bis(nicotinamide-κ<i>N</i>^1^)nickel(II)
• Formula: C28 H30 N4 Ni O8
• Calculated formula: C28 H30 N4 Ni O8
• SMILES: C(=O)(c1ccc(cc1)C)O[Ni]([n]1cc(ccc1)C(=O)N)([n]1cccc(c1)C(=O)N)(OC(=O)c1ccc(cc1)C)([OH2])[OH2]
• Title of publication: Diaquabis(4-methylbenzoato-κ<i>O</i>)bis(nicotinamide-κ<i>N</i>^1^)nickel(II)
• Authors of publication: Necefoğlu, Hacali; Çimen, Efdal; Tercan, Barış; Ermiş, Emel; Hökelek, Tuncer
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 4
• Pages of publication: m361 - m362
• a: 7.7324 ± 0.0002 Å
• b: 9.7335 ± 0.0003 Å
• c: 9.8198 ± 0.0003 Å
• α: 78.44 ± 0.002°
• β: 86.475 ± 0.003°
• γ: 71.662 ± 0.002°
• Cell volume: 687.31 ± 0.04 ų
• Cell temperature: 99 ± 2 K
• Ambient diffraction temperature: 99 ± 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: 0.0371
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.0648
• Weighted residual factors for all reflections included in the refinement: 0.0678
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes