Information card for entry 2218205

Structure parameters

• Chemical name: Aquabis(1H-imidazole-κN^3^)bis(4-methylbenzoato)-κO;κO,O'-nickel(II)
• Formula: C22 H24 N4 Ni O5
• Calculated formula: C22 H24 N4 Ni O5
• SMILES: C(=O)(c1ccc(cc1)C)O[Ni]1([n]2cc[nH]c2)([n]2cc[nH]c2)(OC(c2ccc(cc2)C)=[O]1)[OH2]
• Title of publication: Aquabis(1<i>H</i>-imidazole-κ<i>N</i>^3^)bis(4-methylbenzoato)-κ<i>O</i>;κ<i>O</i>,<i>O</i>'-nickel(II)
• Authors of publication: Song, Wen-Dong; Fan, Run-Zhen; Wu, Hong-Mian
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 5
• Pages of publication: m648
• a: 18.9456 ± 0.0012 Å
• b: 5.8755 ± 0.0004 Å
• c: 20.3209 ± 0.0014 Å
• α: 90°
• β: 101.813 ± 0.004°
• γ: 90°
• Cell volume: 2214.1 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0825
• Residual factor for significantly intense reflections: 0.0603
• Weighted residual factors for significantly intense reflections: 0.1524
• Weighted residual factors for all reflections included in the refinement: 0.1709
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes