Information card for entry 2200155

Structure parameters

• Common name: 1,4-bis(dinitromethyl)cubane
• Chemical name: 1,4-bis(dinitromethyl)cubane
• Formula: C10 H8 N4 O8
• Calculated formula: C10 H8 N4 O8
• SMILES: C12(C3C4C5(C(C1C35)C24)C(N(=O)=O)N(=O)=O)C(N(=O)=O)N(=O)=O
• Title of publication: 1,4-Bis(dinitromethyl)cubane
• Authors of publication: Deschamps, Jeffrey R.; Moriarty, R. M.; Gilardi, Richard D.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 2
• Pages of publication: o149 - o150
• a: 11.2481 ± 0.0004 Å
• b: 7.1112 ± 0.0003 Å
• c: 16.1263 ± 0.0007 Å
• α: 90°
• β: 99.043 ± 0.005°
• γ: 90°
• Cell volume: 1273.87 ± 0.09 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.054
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for all reflections included in the refinement: 0.139
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes