Information card for entry 7054323

Structure parameters

• Common name: Diglycinium squarate
• Formula: C8 H12 N2 O8
• Calculated formula: C8 H12 N2 O8
• SMILES: [NH3+]CC(=O)O.O=C1C([O-])=C([O-])C1=O.O=C(O)C[NH3+]
• 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: 16.8392 ± 0.0003 Å
• b: 8.3163 ± 0.0002 Å
• c: 15.8267 ± 0.0003 Å
• α: 90°
• β: 100.063 ± 0.002°
• γ: 90°
• Cell volume: 2182.27 ± 0.08 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.042
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.1098
• Weighted residual factors for all reflections included in the refinement: 0.1159
• Goodness-of-fit parameter for all reflections included in the refinement: 0.697
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7054215
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No