Information card for entry 2218853

Structure parameters

• Chemical name: μ-aqua-κ^2^O:O-di-μ-4-methylbenzoatoκ^4^O:O'-bis[(4-methylbenzoato- κO)(1,10-phenanthroline-κ^2^N,N')nickel(II)]
• Formula: C56 H46 N4 Ni2 O9
• Calculated formula: C56 H46 N4 Ni2 O9
• SMILES: c12ccc3ccc[n]4c3c1[n]([Ni]134([O]=C(O[Ni]4([OH2]1)([n]1cccc5ccc6ccc[n]4c6c15)(OC(=O)c1ccc(cc1)C)[O]=C(O3)c1ccc(cc1)C)c1ccc(cc1)C)OC(=O)c1ccc(cc1)C)ccc2
• Title of publication: μ-Aqua-κ^2^<i>O</i>:<i>O</i>-di-μ-4-methylbenzoato-κ^4^<i>O</i>:<i>O</i>'-bis[(4-methylbenzoato-κ<i>O</i>)(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')nickel(II)]
• Authors of publication: Song, Wen-Dong; Yan, Jian-Bin; Hao, Xiao-Min
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 7
• Pages of publication: m919 - m920
• a: 23.418 ± 0.0006 Å
• b: 15.4595 ± 0.0004 Å
• c: 15.614 ± 0.0003 Å
• α: 90°
• β: 122.351 ± 0.001°
• γ: 90°
• Cell volume: 4775.4 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0693
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.1046
• Weighted residual factors for all reflections included in the refinement: 0.1172
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes