Information card for entry 2005145

Structure parameters

• Formula: C10 H9 N O4
• Calculated formula: C10 H9 N O4
• Title of publication: Kynurenic Acid Monohydrate
• Authors of publication: Okabe, N.; Miura, J.; Shimosaki, A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 7
• Pages of publication: 1827 - 1829
• a: 6.713 ± 0.003 Å
• b: 12.602 ± 0.004 Å
• c: 10.869 ± 0.006 Å
• α: 90°
• β: 94.1 ± 0.05°
• γ: 90°
• Cell volume: 917.1 ± 0.7 ų
• Cell temperature: 296 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 significantly intense reflections: 0.096
• Weighted residual factors for significantly intense reflections: 0.079
• Goodness-of-fit parameter for significantly intense reflections: 1.62
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No