Information card for entry 1513049

Structure parameters

• Formula: C12 H13 N O6
• Calculated formula: C12 H13 N O6
• SMILES: [O-]C1=C(O)C(=O)C1=O.[NH3+]CC(O)c1ccc(O)cc1
• Title of publication: Salts of aromatic amines: Crystal structures, spectroscopic and non-linear optical properties
• Authors of publication: Ivanova, Bojidarka; Spiteller, Michael
• Journal of publication: Spectrochimica Acta Part A
• Year of publication: 2010
• Journal volume: 77
• Pages of publication: 849
• a: 9.0679 ± 0.0011 Å
• b: 27.725 ± 0.003 Å
• c: 9.6311 ± 0.001 Å
• α: 90°
• β: 103.372 ± 0.004°
• γ: 90°
• Cell volume: 2355.7 ± 0.5 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0821
• Residual factor for significantly intense reflections: 0.063
• Weighted residual factors for significantly intense reflections: 0.1801
• Weighted residual factors for all reflections included in the refinement: 0.1971
• Goodness-of-fit parameter for all reflections included in the refinement: 0.837
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No