Information card for entry 2016430

Structure parameters

• Common name: Bis(2,2,2-trinitroethyl)carbonate
• Chemical name: bis(2,2,2-trinitroethyl) carbonate
• Formula: C5 H4 N6 O15
• Calculated formula: C5 H4 N6 O15
• SMILES: C(=O)(OCC(N(=O)=O)(N(=O)=O)N(=O)=O)OCC(N(=O)=O)(N(=O)=O)N(=O)=O
• Title of publication: Exceeding the oxygen content of liquid oxygen: bis(2,2,2-trinitroethyl) carbonate
• Authors of publication: Göbel, Michael; Thomas M. Klapötke
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 2
• Pages of publication: o58 - o60
• a: 10.8828 ± 0.0002 Å
• b: 11.4746 ± 0.0002 Å
• c: 20.9073 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2610.82 ± 0.08 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 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: 0.0445
• Residual factor for significantly intense reflections: 0.0272
• Weighted residual factors for significantly intense reflections: 0.0617
• Weighted residual factors for all reflections included in the refinement: 0.0681
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes