Information card for entry 2011966

Structure parameters

• Formula: C8 H5 N O2
• Calculated formula: C8 H5 N O2
• SMILES: N#Cc1ccc(O)c(=O)cc1
• Title of publication: 5-Cyanotropolone and 5-nitrotropolone
• Authors of publication: Kubo, Kanji; Yamamoto, Emi; Mori, Akira
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 5
• Pages of publication: 611 - 613
• a: 7.1995 ± 0.0005 Å
• b: 12.6309 ± 0.0014 Å
• c: 3.7913 ± 0.0003 Å
• α: 90.805 ± 0.009°
• β: 99.905 ± 0.007°
• γ: 94.116 ± 0.008°
• Cell volume: 338.63 ± 0.05 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0502
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for all reflections included in the refinement: 0.1063
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes