Information card for entry 7150079

Structure parameters

• Formula: C11 H10 N2 O6
• Calculated formula: C11 H10 N2 O6
• SMILES: C(C1CC1)OC(=O)c1cc(cc(c1)N(=O)=O)N(=O)=O
• Title of publication: Determining the sigma-donor ability of the cyclopropane C-C bond.
• Authors of publication: Fifer, Nathan L.; White, Jonathan M.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2005
• Journal volume: 3
• Journal issue: 9
• Pages of publication: 1776 - 1780
• a: 10.162 ± 0.0008 Å
• b: 21.4665 ± 0.0017 Å
• c: 5.435 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1185.6 ± 0.16 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.039
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0915
• Weighted residual factors for all reflections included in the refinement: 0.0924
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No