Information card for entry 4129284

Structure parameters

• Common name: 5b
• Formula: C11 H9 N3 O5
• Calculated formula: C11 H9 N3 O5
• SMILES: O=C(N1CC=CC1)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: 15.2219 ± 0.0008 Å
• b: 7.3672 ± 0.0003 Å
• c: 20.4067 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2288.46 ± 0.18 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0445
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0986
• Weighted residual factors for all reflections included in the refinement: 0.1042
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No