Information card for entry 7052902

Structure parameters

• Formula: C4 H7 N7 O6
• Calculated formula: C4 H7 N7 O6
• SMILES: O.O.N(#N)=c1n[n+](c(N=N([O-])=O)n1)CC(=O)O
• Title of publication: Synthesis and reactivity of an unexpected highly sensitive 1-carboxymethyl-3-diazonio-5-nitrimino-1,2,4-triazole
• Authors of publication: Klapötke, Thomas M.; Nordheider, Andreas; Stierstorfer, Jörg
• Journal of publication: New Journal of Chemistry
• Year of publication: 2012
• Journal volume: 36
• Journal issue: 7
• Pages of publication: 1463
• a: 5.9153 ± 0.0005 Å
• b: 9.196 ± 0.0008 Å
• c: 9.4344 ± 0.0008 Å
• α: 93.949 ± 0.007°
• β: 90.503 ± 0.007°
• γ: 104.609 ± 0.007°
• Cell volume: 495.25 ± 0.08 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 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: 0.0625
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0513
• Weighted residual factors for all reflections included in the refinement: 0.0556
• Goodness-of-fit parameter for all reflections included in the refinement: 0.802
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No