Information card for entry 4510672

Structure parameters

• Formula: C8 H11 N3 O6
• Calculated formula: C8 H11 N3 O6
• SMILES: [O-]C(=O)C(=O)[O-].O=C(O)[C@@H]([NH3+])Cc1[nH+]c[nH]c1
• Title of publication: Correlation between Accurate Electron Density and Linear Optical Properties in Amino Acid Derivatives:l-Histidinium Hydrogen Oxalate
• Authors of publication: Chimpri, Abita Shyorotra; Gryl, Marlena; Dos Santos, Leonardo H. R.; Krawczuk, Anna; Macchi, Piero
• Journal of publication: Crystal Growth & Design
• Year of publication: 2013
• Journal volume: 13
• Journal issue: 7
• Pages of publication: 2995
• a: 6.68 ± 0.0002 Å
• b: 9.2116 ± 0.0002 Å
• c: 16.3534 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1006.28 ± 0.04 ų
• Cell temperature: 253 ± 2 K
• Ambient diffraction temperature: 253 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0515
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.0939
• Weighted residual factors for all reflections included in the refinement: 0.0999
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No