Information card for entry 7054326

Structure parameters

• Common name: Betainium hydrogen squarate
• Chemical name: Betainium hydrogen squarate
• Formula: C9 H13 N O6
• Calculated formula: C9 H13 N O6
• SMILES: O=C1C(O)=C([O-])C1=O.OC(=O)C[N+](C)(C)C
• Title of publication: NH⋯O and OH⋯O interactions of glycine derivatives with squaric acid
• Authors of publication: Anioła, Michalina; Dega-Szafran, Zofia; Katrusiak, Andrzej; Szafran, Mirosław
• Journal of publication: New Journal of Chemistry
• Year of publication: 2014
• Journal volume: 38
• Journal issue: 8
• Pages of publication: 3556
• a: 22.2718 ± 0.0014 Å
• b: 6.0451 ± 0.0003 Å
• c: 16.2765 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2191.4 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0942
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.0891
• Weighted residual factors for all reflections included in the refinement: 0.1069
• Goodness-of-fit parameter for all reflections included in the refinement: 0.766
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7054218
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No