Information card for entry 4024414

Structure parameters

• Common name: bis(1,1'-methyl-1,1'-(2-hydroxyethyl)tetrazolyl))tetrazene
• Formula: C8 H16 N12 O2
• Calculated formula: C8 H16 N12 O2
• SMILES: c1(n(CCO)nnn1)N(C)/N=N/N(c1n(CCO)nnn1)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: 9.8701 ± 0.0005 Å
• b: 8.4761 ± 0.0004 Å
• c: 16.1109 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1347.84 ± 0.11 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0381
• Residual factor for significantly intense reflections: 0.0271
• Weighted residual factors for significantly intense reflections: 0.0702
• Weighted residual factors for all reflections included in the refinement: 0.0782
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No