Information card for entry 4117036

Structure parameters

• Chemical name: 1,2,3,4,5,7-Hexanitrocubane acetonitrile solvate (two solvent molecules per cubane molecule)
• Formula: C12 H8 N8 O12
• Calculated formula: C12 H8 N8 O12
• 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: 13.0102 ± 0.0007 Å
• b: 7.7242 ± 0.0006 Å
• c: 18.0758 ± 0.0012 Å
• α: 90°
• β: 95.404 ± 0.007°
• γ: 90°
• Cell volume: 1808.4 ± 0.2 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0407
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for all reflections: 0.1062
• Weighted residual factors for significantly intense reflections: 0.1057
• Goodness-of-fit parameter for all reflections: 1.159
• Goodness-of-fit parameter for significantly intense reflections: 1.166
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No