Information card for entry 2218030

Structure parameters

• Chemical name: Diaquadimethanolbis[4-(1H-tetrazol-1-yl)benzoato]zinc(II) dihydrate
• Formula: C18 H26 N8 O10 Zn
• Calculated formula: C18 H26 N8 O10 Zn
• SMILES: O=C(c1ccc(cc1)n1cnnn1)O[Zn]([OH2])(OC(=O)c1ccc(cc1)n1cnnn1)([OH]C)([OH]C)[OH2].O.O
• Title of publication: Diaquadimethanolbis[4-(1<i>H</i>-tetrazol-1-yl)benzoato]zinc(II) dihydrate
• Authors of publication: Zhang, Shu-Ming
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 5
• Pages of publication: m624
• a: 13.22 ± 0.003 Å
• b: 7.1551 ± 0.0014 Å
• c: 12.636 ± 0.003 Å
• α: 90°
• β: 90.24 ± 0.03°
• γ: 90°
• Cell volume: 1195.2 ± 0.5 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.04
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.0722
• Weighted residual factors for all reflections included in the refinement: 0.0756
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes