Information card for entry 2217953

Structure parameters

• Chemical name: Aquabis(4-methylbenzoato)-κ<i>O</i>;κ^2^<i>O</i>,<i>O</i>'-bis(pyridine- κN)nickel(II)
• Formula: C26 H26 N2 Ni O5
• Calculated formula: C26 H26 N2 Ni O5
• SMILES: c1cccc[n]1[Ni]1([n]2ccccc2)(OC(c2ccc(cc2)C)=[O]1)(OC(=O)c1ccc(cc1)C)[OH2]
• Title of publication: Aquabis(4-methylbenzoato)-κ<i>O</i>;κ^2^<i>O</i>,<i>O</i>'-bis(pyridine-κ<i>N</i>)nickel(II)
• Authors of publication: Song, Wen-Dong; Wang, Hao; Ji, Li-Li
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 4
• Pages of publication: m548
• a: 13.6181 ± 0.0001 Å
• b: 5.9526 ± 0.0001 Å
• c: 15.138 ± 0.0002 Å
• α: 90°
• β: 107.215 ± 0.001°
• γ: 90°
• Cell volume: 1172.16 ± 0.03 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0304
• Residual factor for significantly intense reflections: 0.0275
• Weighted residual factors for significantly intense reflections: 0.0628
• Weighted residual factors for all reflections included in the refinement: 0.0646
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes