Information card for entry 4020016

Structure parameters

• Formula: C12 H10 N2 O6
• Calculated formula: C12 H10 N2 O6
• Authors of publication: Francesca Aulenta; Michael G.B. Drew; Alison Foster; Wayne Hayes; Steven Rannard; David W. Thornthwaite; David R. Worrall; Tristan G.A. Youngs
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2005
• Journal volume: 70
• Pages of publication: 63 - 78
• a: 12.511 ± 0.014 Å
• b: 5.682 ± 0.008 Å
• c: 18.53 ± 0.02 Å
• α: 90°
• β: 102.443 ± 0.01°
• γ: 90°
• Cell volume: 1286 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1252
• Residual factor for significantly intense reflections: 0.0953
• Weighted residual factors for significantly intense reflections: 0.1773
• Weighted residual factors for all reflections included in the refinement: 0.1895
• Goodness-of-fit parameter for all reflections included in the refinement: 1.264
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No