Information card for entry 7202218

Structure parameters

• Formula: C7 H5 N O4
• Calculated formula: C7 H5 N O4
• SMILES: c1c(c(cc[nH+]1)C(=O)[O-])C(=O)O
• Title of publication: Polymorphism and hydrogen bonding in cinchomeronic acid: a variable temperature experimental and computational study
• Authors of publication: Evans, Ivana Radosavljevic; Howard, Judith A. K.; Evans, John S. O.; Postlethwaite, Stella R.; Johnson, Mark R.
• Journal of publication: CrystEngComm
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 10
• Pages of publication: 1404
• a: 5.26 ± 0.002 Å
• b: 11.201 ± 0.005 Å
• c: 11.275 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 664.3 ± 0.5 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.0423
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for all reflections: 0.066
• Weighted residual factors for significantly intense reflections: 0.0643
• Weighted residual factors for all reflections included in the refinement: 0.0643
• Goodness-of-fit parameter for all reflections included in the refinement: 0.8776
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No