Information card for entry 4129286

Structure parameters

• Formula: C13 H13 N3 O5
• Calculated formula: C13 H13 N3 O5
• SMILES: O=C(N(CC=C)CC=C)c1cc(N(=O)=O)cc(N(=O)=O)c1
• Title of publication: Mechanochemical ruthenium-catalyzed olefin metathesis.
• Authors of publication: Do, Jean-Louis; Mottillo, Cristina; Tan, Davin; Štrukil, Vjekoslav; Friščić, Tomislav
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 7
• Pages of publication: 2476 - 2479
• a: 9.3929 ± 0.0006 Å
• b: 6.9352 ± 0.0005 Å
• c: 21.3856 ± 0.0014 Å
• α: 90°
• β: 90.526 ± 0.001°
• γ: 90°
• Cell volume: 1393.03 ± 0.16 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0523
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.0925
• Weighted residual factors for all reflections included in the refinement: 0.1032
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No