Information card for entry 2223672

Structure parameters

• Chemical name: Tetrakis[μ-4-(methylamino)benzoato- κ^2^<i>O</i>:<i>O</i>']bis[(<i>N</i>,<i>N</i>- diethylnicotinamide-<i>N</i>^1^)zinc(II)] dihydrate
• Formula: C52 H64 N8 O12 Zn2
• Calculated formula: C52 H64 N8 O12 Zn2
• SMILES: [n]1(cccc(c1)C(=O)N(CC)CC)[Zn]123[O]=C(c4ccc(NC)cc4)O[Zn]([n]4cccc(c4)C(=O)N(CC)CC)([O]=C(c4ccc(cc4)NC)O2)(OC(c2ccc(cc2)NC)=[O]1)[O]=C(c1ccc(NC)cc1)O3.O.O
• Title of publication: Tetrakis[μ-4-(methylamino)benzoato-κ^2^<i>O</i>:<i>O</i>']bis[(<i>N</i>,<i>N</i>-diethylnicotinamide-<i>N</i>^1^)zinc(II)] dihydrate
• Authors of publication: Hökelek, Tuncer; Yılmaz, Filiz; Tercan, Barış; Aybirdi, Özgür; Necefoğlu, Hacali
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 11
• Pages of publication: m1328 - m1329
• a: 10.1384 ± 0.0002 Å
• b: 25.6931 ± 0.0003 Å
• c: 10.517 ± 0.0004 Å
• α: 90°
• β: 103.061 ± 0.002°
• γ: 90°
• Cell volume: 2668.67 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0448
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0817
• Weighted residual factors for all reflections included in the refinement: 0.0862
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes