Information card for entry 4021469

Structure parameters

• Chemical name: 5,6-Dihydro-7H-imidazolo[1,2-d]tetrazole
• Formula: C3 H5 N5
• Calculated formula: C3 H5 N5
• SMILES: n1nnn2c1NCC2
• 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: 7.4471 ± 0.0009 Å
• b: 6.81 ± 0.0006 Å
• c: 10.2003 ± 0.0011 Å
• α: 90°
• β: 110.613 ± 0.009°
• γ: 90°
• Cell volume: 484.19 ± 0.09 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0417
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0955
• Weighted residual factors for all reflections included in the refinement: 0.1023
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No