Information card for entry 7708207

Structure parameters

• Formula: C5 H7 N15 O6
• Calculated formula: C5 H7 N15 O6
• SMILES: O=N(=O)C(N(=O)=O)(N(=O)=O)c1[n-]nnn1.n1c2n(nc(N)n2N)c([nH+]1)N
• Title of publication: Nitrogen-Rich Metal-Free Salts: a New Look at 5 (Trinitromethyl)tetrazolate Anion as an Energetic Moiety
• Authors of publication: Chaplygin, Daniil; Larin, Alexander; Muravyev, Nikita V.; Meerov, Dmitry B.; Kosareva, Ekaterina; Kiselev, Vitaly G.; Pivkina, Alla N.; Ananyev, Ivan V.; Fershtat, Leonid
• Journal of publication: Dalton Transactions
• Year of publication: 2021
• a: 10.9617 ± 0.0005 Å
• b: 12.906 ± 0.0006 Å
• c: 10.4101 ± 0.0005 Å
• α: 90°
• β: 112.555 ± 0.0017°
• γ: 90°
• Cell volume: 1360.09 ± 0.11 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0952
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.1111
• Weighted residual factors for all reflections included in the refinement: 0.1229
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No