Information card for entry 8103210

Structure parameters

• Formula: C38 H47 N3 Ni O9
• Calculated formula: C38 H47 N3 Ni O9
• SMILES: [Ni]12(OC(=O)/C=C/c3ccccc3)([OH2])([OH2])[NH]3CC[NH]1CC[NH]2Cc1c(cccc1)OCCOc1c(cccc1)C3.C(=O)(/C=C/c1ccccc1)[O-].O
• Title of publication: Crystal structure of diaqua-cinnamate-κO-(1,12,15-triaza-3,4:9,10-dibenzo-5,8-dioxacycloheptadecane-κ^3^N,N',N'')nickel(II) cinnamate hydrate, [Ni(H2O)2(C9H7O2)(C20H27N3O2)](C9H7O2) · H2O
• Authors of publication: Bai, Hong-Ye; Ma, Jian-Fang
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2011
• Journal volume: 226
• Journal issue: 4
• Pages of publication: 561
• a: 10.267 ± 0.002 Å
• b: 12.421 ± 0.004 Å
• c: 30.146 ± 0.009 Å
• α: 90°
• β: 97.082 ± 0.01°
• γ: 90°
• Cell volume: 3815.1 ± 1.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0948
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.123
• Weighted residual factors for all reflections included in the refinement: 0.1427
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No