Information card for entry 4021466

Structure parameters

• Formula: C3 H4 N6 O
• Calculated formula: C3 H4 N6 O
• SMILES: O=NN1c2n(nnn2)CC1
• 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: 6.0853 ± 0.0002 Å
• b: 8.1184 ± 0.0003 Å
• c: 11.6028 ± 0.0004 Å
• α: 90°
• β: 99.6469 ± 0.0015°
• γ: 90°
• Cell volume: 565.11 ± 0.03 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0505
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.1102
• Weighted residual factors for all reflections included in the refinement: 0.117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No