Information card for entry 4117035

Structure parameters

• Chemical name: 1,2,3,5,7-Pentanitrocubane
• Formula: C8 H3 N5 O10
• Calculated formula: C8 H3 N5 O10
• SMILES: C12(N(=O)=O)C3(N(=O)=O)C4(N(=O)=O)C5C3(N(=O)=O)C1C5(N(=O)=O)C24
• Title of publication: Synthesis and Chemistry of 1,3,5,7-Tetranitrocubane Including Measurement of Its Acidity, Formation of o-Nitro Anions, and the First Preparations of Pentanitrocubane and Hexanitrocubane 1
• Authors of publication: Kirill A. Lukin; Jianchang Li; Philip E. Eaton; Nobuhiro Kanomata; Jürgen Hain; Eric Punzalan; Richard Gilardi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1997
• Journal volume: 119
• Pages of publication: 9591 - 9602
• a: 6.637 ± 0.003 Å
• b: 23.275 ± 0.014 Å
• c: 7.86 ± 0.005 Å
• α: 90°
• β: 113.21 ± 0.05°
• γ: 90°
• Cell volume: 1115.9 ± 1.2 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: 0.1136
• Residual factor for significantly intense reflections: 0.0668
• Weighted residual factors for all reflections: 0.2497
• Weighted residual factors for significantly intense reflections: 0.1647
• Goodness-of-fit parameter for all reflections: 1.109
• Goodness-of-fit parameter for significantly intense reflections: 1.1
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No