Information card for entry 2209270

Structure parameters

• Common name: Sodiumhydrogensquaratemonohydrate
• Chemical name: sodium 2-hydroxy-3,4-dioxocyclobut-1-en-1-olate hydrate
• Formula: C4 H3 Na O5
• Calculated formula: C4 H3 Na O5
• SMILES: C1(=O)C(=C([O-])C1=O)O.[Na+].O
• Title of publication: Sodium hydrogensquarate monohydrate
• Authors of publication: Nadia Petrova; Boris Shivachev; Tsonko Kolev; Rosica Petrova
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 6
• Pages of publication: m1359 - m1361
• a: 3.6239 ± 0.001 Å
• b: 8.132 ± 0.0011 Å
• c: 9.392 ± 0.004 Å
• α: 90°
• β: 97.97 ± 0.03°
• γ: 90°
• Cell volume: 274.1 ± 0.15 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 2 K
• Number of distinct elements: 4
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.1029
• Residual factor for significantly intense reflections: 0.0577
• Weighted residual factors for significantly intense reflections: 0.1235
• Weighted residual factors for all reflections included in the refinement: 0.1454
• Goodness-of-fit parameter for all reflections included in the refinement: 1.195
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No