Information card for entry 2311405

Structure parameters

• Chemical name: Aquabis(nicotinamide-κ<i>N</i>^1^)bis(2,4,6-trimethylbenzoato-κ<i>O</i>)zinc
• Formula: C32 H36 N4 O7 Zn
• Calculated formula: C32 H36 N4 O7 Zn
• SMILES: C(=O)(c1c(cc(cc1C)C)C)O[Zn]([n]1cc(ccc1)C(=O)N)([OH2])(OC(=O)c1c(C)cc(C)cc1C)[n]1cccc(C(=O)N)c1
• Title of publication: Crystal structure and Hirshfeld surface analysis of aqua-bis-(nicotinamide-κ<i>N</i>¹)bis-(2,4,6-tri-methyl-benzoato-κ<i>O</i>)zinc.
• Authors of publication: Hökelek, Tuncer; Aşkın, Gülçin Şefiye; Özkaya, Safiye; Necefoğlu, Hacali
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2017
• Journal volume: 73
• Journal issue: Pt 9
• Pages of publication: 1348 - 1352
• a: 23.4004 ± 0.0005 Å
• b: 15.1685 ± 0.0004 Å
• c: 9.2353 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3278.06 ± 0.15 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0575
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1177
• Weighted residual factors for all reflections included in the refinement: 0.1272
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No