Information card for entry 7054324

Structure parameters

• Common name: Sarcosinium hydrogen squarate semihydrate
• Formula: C7 H10 N O6.5
• Calculated formula: C7 H10 N O6.5
• SMILES: O.C1(=O)C(=O)C([O-])=C1O.C(=O)(C[NH2+]C)O
• 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: 16.6068 ± 0.0002 Å
• b: 7.21436 ± 0.00008 Å
• c: 15.4441 ± 0.00017 Å
• α: 90°
• β: 97.0249 ± 0.0011°
• γ: 90°
• Cell volume: 1836.43 ± 0.04 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: 0.0337
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.1013
• Weighted residual factors for all reflections included in the refinement: 0.102
• Goodness-of-fit parameter for all reflections included in the refinement: 0.807
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Duplicate of: 7054216
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No