Information card for entry 4024413

Structure parameters

• Formula: C4 H6 N6 O
• Calculated formula: C4 H6 N6 O
• SMILES: O=C1NN(c2n(nnn2)C1)C
• Title of publication: Synthesis of Functionalized Tetrazenes as Energetic Compounds
• Authors of publication: Johannes Heppekausen; Thomas M. Klapötke; Stefan M. Sproll
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 2460 - 2466
• a: 12.8213 ± 0.0007 Å
• b: 15.9442 ± 0.0007 Å
• c: 6.1647 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1260.22 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.0543
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.1023
• Weighted residual factors for all reflections included in the refinement: 0.1145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No