Information card for entry 2009093

Structure parameters

• Chemical name: (4-triethylammoniomethyl-1,3-dioxolane)-2-spiro-1'-2',4',6'-trinitro- cyclohexadienide
• Formula: C15 H22 N4 O8
• Calculated formula: C15 H22 N4 O8
• SMILES: N(=O)(=O)C1=C[C-](N(=O)=O)C=C(N(=O)=O)C21OC(CO2)C[N+](CC)(CC)CC
• Title of publication: 4-Triethylammoniomethyl-1,3-dioxolane-2-spiro-1'-2',4',6'-trinitrocyclohexadienide
• Authors of publication: Borbulevych, Oleg Ya.; Shishkin, Oleg V.; Knyazev, Victor N.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 11
• Pages of publication: 1918 - 1920
• a: 7.879 ± 0.003 Å
• b: 10.971 ± 0.006 Å
• c: 19.831 ± 0.009 Å
• α: 90°
• β: 91.2 ± 0.03°
• γ: 90°
• Cell volume: 1713.8 ± 1.4 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.2099
• Residual factor for significantly intense reflections: 0.0771
• Weighted residual factors for all reflections: 0.264
• Weighted residual factors for all reflections included in the refinement: 0.1722
• Goodness-of-fit parameter for all reflections: 0.876
• Goodness-of-fit parameter for all reflections included in the refinement: 1.177
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No