Information card for entry 7115705

Structure parameters

• Chemical name: 3-mesityl-1,2,3-oxadiazol-3-ium-5-olate
• Formula: C11 H12 N2 O2
• Calculated formula: C11 H12 N2 O2
• SMILES: O1N=N(=CC1=O)c1c(cc(cc1C)C)C
• Title of publication: Sydnone anions and abnormal N-heterocyclic carbenes of O-ethylsydnones. Characterizations, calculations and catalyses
• Authors of publication: Sascha Wiechmann; Tyll Freese; Martin H. H. Drafz; Eike G. Hubner; Jan C. Namyslo; Martin Nieger; Andreas Schmidt
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 11822
• a: 7.423 ± 0.001 Å
• b: 8.934 ± 0.002 Å
• c: 9.001 ± 0.002 Å
• α: 118.77 ± 0.01°
• β: 97.71 ± 0.01°
• γ: 93.62 ± 0.01°
• Cell volume: 512.87 ± 0.19 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0579
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1303
• Weighted residual factors for all reflections included in the refinement: 0.1376
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No