Information card for entry 7202997

Structure parameters

• Common name: C2HN6O4, C2H5N4, 2(C2H4N4), H2O
• Formula: C8 H16 N18 O5
• Calculated formula: C8 H16 N18 O5
• SMILES: c1n(cn[nH+]1)N.C(=c1[n-]nn[nH]1)(N(=O)=O)N(=O)=O.c1n(cnn1)N.c1n(cnn1)N.O
• Title of publication: Energetic mono and dibasic 5-dinitromethyltetrazolates: synthesis, properties, and particle processing
• Authors of publication: Zhuo Zeng; Haixiang Gao; Brendan Twamley; Jean'ne M. Shreeve
• Journal of publication: Journal of Materials Chemistry
• Year of publication: 2007
• Journal volume: 17
• Journal issue: 36
• Pages of publication: 3819
• a: 11.9753 ± 0.0008 Å
• b: 23.2559 ± 0.0016 Å
• c: 6.8413 ± 0.0005 Å
• α: 90°
• β: 110.384 ± 0.001°
• γ: 90°
• Cell volume: 1786 ± 0.2 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0382
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0752
• Weighted residual factors for all reflections included in the refinement: 0.0774
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No