Information card for entry 2007589

Structure parameters

• Common name: caesium trinitromethane
• Chemical name: caesium trinitromethanide
• Formula: C Cs N3 O6
• Calculated formula: C Cs N3 O6
• SMILES: [Cs+].[O-]N(=O)=C(N(=O)=O)N(=O)=O
• Title of publication: Tetrabutylammonium and Caesium Salts of Trinitromethane
• Authors of publication: Bryan, Jeffrey C.; Burnett, Michael N.; Gakh, Andrei A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 9
• Pages of publication: 1229 - 1233
• a: 8.1023 ± 0.0005 Å
• b: 8.3297 ± 0.0004 Å
• c: 9.4897 ± 0.0009 Å
• α: 90°
• β: 99.208 ± 0.006°
• γ: 90°
• Cell volume: 632.2 ± 0.08 ų
• Cell temperature: 163 ± 2 K
• Ambient diffraction temperature: 163 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.018
• Residual factor for significantly intense reflections: 0.018
• Weighted residual factors for all reflections: 0.047
• Weighted residual factors for all reflections included in the refinement: 0.047
• Goodness-of-fit parameter for all reflections: 1.09
• Goodness-of-fit parameter for significantly intense reflections: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No