Information card for entry 7237126

Structure parameters

• Common name: 1,3-di-1,tetrazolyl-propane monohydrate
• Chemical name: 1,3-di-1,tetrazolyl-propane monohydrate
• Formula: C5 H10 N8 O
• Calculated formula: C5 H10 N8 O
• Title of publication: Highly functional energetic complexes: stability tuning through coordination diversity of isomeric propyl-linked ditetrazoles
• Authors of publication: Szimhardt, Norbert; Wurzenberger, Maximilian H. H.; Klapötke, Thomas M.; Lechner, Jasmin T.; Reichherzer, Hannes; Unger, Cornelia C.; Stierstorfer, Jörg
• Journal of publication: Journal of Materials Chemistry A
• Year of publication: 2018
• Journal volume: 6
• Journal issue: 15
• Pages of publication: 6565
• a: 10.2283 ± 0.001 Å
• b: 10.967 ± 0.0012 Å
• c: 16.3177 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1830.4 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.04
• Residual factor for significantly intense reflections: 0.0301
• Weighted residual factors for significantly intense reflections: 0.0716
• Weighted residual factors for all reflections included in the refinement: 0.0772
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No