Information card for entry 4020056

Structure parameters

• Formula: C14 H12 N2 O6
• Calculated formula: C14 H12 N2 O6
• Authors of publication: Tung Siu; Christine J. Picard; Andrei K. Yudin
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2005
• Journal volume: 70
• Pages of publication: 932 - 937
• a: 7.3819 ± 0.0002 Å
• b: 16.9618 ± 0.0007 Å
• c: 22.3703 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2800.99 ± 0.17 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0679
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1021
• Weighted residual factors for all reflections included in the refinement: 0.1159
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No