Information card for entry 4021470

Structure parameters

• Formula: C3 H6 N6 O
• Calculated formula: C3 H6 N6 O
• SMILES: O=NN(c1n(nnn1)C)C
• Title of publication: N-Nitroso- and N-Nitraminotetrazoles
• Authors of publication: Konstantin Karaghiosoff; Thomas M. Klapötke; Peter Mayer; Holger Piotrowski; Kurt Polborn; Rodney L. Willer; Jan J. Weigand
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 1295 - 1305
• a: 14.045 ± 0.002 Å
• b: 5.7882 ± 0.0018 Å
• c: 8.231 ± 0.002 Å
• α: 90°
• β: 102.285 ± 0.019°
• γ: 90°
• Cell volume: 653.8 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0566
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.11
• Weighted residual factors for all reflections included in the refinement: 0.1221
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No