Information card for entry 7060277

Structure parameters

• Formula: C5 H6 N10 O3
• Calculated formula: C5 H6 N10 O3
• SMILES: o1n[n+](cc1N)C.O=C1ON=N(=N1)c1[n-]nnn1
• Title of publication: Methyl sydnone imine and its energetic salts
• Authors of publication: Gettings, Matthew L.; Byrd, Edward F. C.; Zeller, Matthias; Piercey, Davin
• Journal of publication: New Journal of Chemistry
• Year of publication: 2021
• Journal volume: 45
• Journal issue: 4
• Pages of publication: 2228 - 2236
• a: 5.2488 ± 0.0008 Å
• b: 13.9673 ± 0.0014 Å
• c: 14.1051 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1034.1 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0655
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.0863
• Weighted residual factors for all reflections included in the refinement: 0.0967
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No