Information card for entry 2241834

Structure parameters

• Chemical name: <i>trans</i>-Diaquabis(4-cyanobenzoato-κ<i>O</i>)bis(<i>N</i>,<i>N</i>-diethylnicotinamide-κ<i>N</i>)zinc(II)
• Formula: C36 H40 N6 O8 Zn
• Calculated formula: C36 H40 N6 O8 Zn
• SMILES: [Zn]([n]1cccc(c1)C(=O)N(CC)CC)([n]1cccc(c1)C(=O)N(CC)CC)(OC(=O)c1ccc(cc1)C#N)(OC(=O)c1ccc(cc1)C#N)([OH2])[OH2]
• Title of publication: Crystal structure of <i>trans</i>-diaquabis(4-cyanobenzoato-κ<i>O</i>)bis(<i>N</i>,<i>N</i>-diethylnicotinamide-κ<i>N</i>)zinc(II)
• Authors of publication: Akduran, Nurcan; Necefoğlu, Hacali; Aydoğdu, Ömer; Hökelek, Tuncer
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 10
• Pages of publication: 1374 - 1376
• a: 7.4916 ± 0.0003 Å
• b: 8.5915 ± 0.0003 Å
• c: 15.0343 ± 0.0006 Å
• α: 86.363 ± 0.003°
• β: 75.894 ± 0.002°
• γ: 74.39 ± 0.002°
• Cell volume: 903.87 ± 0.06 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0353
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0817
• Weighted residual factors for all reflections included in the refinement: 0.084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes