Information card for entry 2227860

Structure parameters

• Chemical name: (3-Aminopyrazin-4-ium-2-carboxylate-κ^2^<i>N</i>^1^,<i>O</i>)diaquazinc(II) dinitrate
• Formula: C10 H14 N8 O12 Zn
• Calculated formula: C10 H14 N8 O12 Zn
• SMILES: C1(=O)c2c([nH+]cc[n]2[Zn]2(O1)([OH2])([n]1c(C(=O)O2)c([nH+]cc1)N)[OH2])N.N(=O)(=O)[O-].N(=O)(=O)[O-]
• Title of publication: (3-Aminopyrazin-4-ium-2-carboxylate-κ^2^<i>N</i>^1^,<i>O</i>)diaquazinc(II) dinitrate
• Authors of publication: Gao, Shan; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 11
• Pages of publication: m1466
• a: 13.4676 ± 0.0014 Å
• b: 9.7059 ± 0.0009 Å
• c: 6.6682 ± 0.0006 Å
• α: 90°
• β: 96.61 ± 0.003°
• γ: 90°
• Cell volume: 865.84 ± 0.14 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: 0.0644
• Residual factor for significantly intense reflections: 0.0599
• Weighted residual factors for significantly intense reflections: 0.1721
• Weighted residual factors for all reflections included in the refinement: 0.1745
• Goodness-of-fit parameter for all reflections included in the refinement: 1.149
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes