Information card for entry 2010798

Structure parameters

• Formula: C7 H7 N O6
• Calculated formula: C7 H7 N O6
• SMILES: c1(cc(cc([nH+]1)C(=O)O)O)C(=O)[O-].O
• Title of publication: Chelidamic acid monohydrate: the proton complex of a multidentate ligand
• Authors of publication: Hall, Annegret K.; Harrowfield, Jack M.; Skelton, Brian W.; White, Allan H.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 4
• Pages of publication: 448 - 450
• a: 6.8832 ± 0.0006 Å
• b: 9.0568 ± 0.0008 Å
• c: 12.4376 ± 0.0011 Å
• α: 90°
• β: 97.219 ± 0.002°
• γ: 90°
• Cell volume: 769.21 ± 0.12 ų
• Cell temperature: 153 K
• Ambient diffraction temperature: 153 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: 0.046
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for all reflections: 0.05
• Weighted residual factors for all reflections included in the refinement: 0.049
• Goodness-of-fit parameter for all reflections: 1.616
• Goodness-of-fit parameter for all reflections included in the refinement: 1.736
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes