Information card for entry 7054217

Structure parameters

• Common name: Dimethylglycinium hydrogen squarate
• Chemical name: Dimethylglycine-squaric acid
• Formula: C16 H22 N2 O12
• Calculated formula: C16 H22 N2 O12
• SMILES: O=C1C([O-])=C(O)C1=O.O=C(O)C[NH+](C)C.O=C1C(=C(O)C1=O)O.[O-]C(=O)C[NH+](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: 17.511 ± 0.0005 Å
• b: 6.5385 ± 0.0002 Å
• c: 17.3475 ± 0.0004 Å
• α: 90°
• β: 108.249 ± 0.003°
• γ: 90°
• Cell volume: 1886.32 ± 0.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.061
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.097
• Weighted residual factors for all reflections included in the refinement: 0.1042
• Goodness-of-fit parameter for all reflections included in the refinement: 0.968
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7054214
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No