Information card for entry 2205499

Structure parameters

• Chemical name: 4,4-Dinitro-5,6,7,8,9,10-hexahydro-4H-cyclonona[d]isoxazole
• Formula: C10 H13 N3 O5
• Calculated formula: C10 H13 N3 O5
• SMILES: o1ncc2C(CCCCCCc12)(N(=O)=O)N(=O)=O
• Title of publication: 4,4-Dinitro-5,6,7,8,9,10-hexahydro-4<i>H</i>-cyclonona[<i>d</i>]isoxazole
• Authors of publication: Jan Lokaj; Viktor Kettmann; Viktor Milata; Milan Marko
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 4
• Pages of publication: o808 - o810
• a: 8.735 ± 0.002 Å
• b: 16.569 ± 0.004 Å
• c: 8.764 ± 0.002 Å
• α: 90°
• β: 113.81 ± 0.04°
• γ: 90°
• Cell volume: 1160.5 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1451
• Residual factor for significantly intense reflections: 0.0561
• Weighted residual factors for significantly intense reflections: 0.1346
• Weighted residual factors for all reflections included in the refinement: 0.1623
• Goodness-of-fit parameter for all reflections included in the refinement: 0.913
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes