Information card for entry 2016130

Structure parameters

• Chemical name: Hexaaquazinc(II) dipicrate trihydrate
• Formula: C12 H22 N6 O23 Zn
• Calculated formula: C12 H22 N6 O23 Zn
• SMILES: [Zn]([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].[O-]c1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O.[O-]c1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O.O.O.O
• Title of publication: Hexaaquazinc(II) dipicrate trihydrate
• Authors of publication: Kazumasa Honda; Hiroshi Yamawaki; Hiroshi Fujihisa; Takehiro Matsunaga; Makoto Matsukawa
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 9
• Pages of publication: m423 - m426
• a: 25.711 ± 0.002 Å
• b: 6.6934 ± 0.0004 Å
• c: 15.007 ± 0.001 Å
• α: 90°
• β: 103.656 ± 0.006°
• γ: 90°
• Cell volume: 2509.6 ± 0.3 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 297 ± 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 significantly intense reflections: 0.0487
• Weighted residual factors for all reflections included in the refinement: 0.1339
• Goodness-of-fit parameter for all reflections included in the refinement: 1.312
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes