Information card for entry 1518008

Structure parameters

• Common name: diketone
• Formula: C12 H12 N O
• Calculated formula: C12 H12 N O
• Title of publication: Synthesis and Electronic Structure of Dicyanofulvene-Fused Electron Accepting Molecule Based on a 1,5-Dihydro-s-Indacene Framework.
• Authors of publication: Endo, Yasutaka; Hasegawa, Masashi; Matsui, Tamami; Yagi, Hajime; Hino, Shojun; Mazaki, Yasuhiro
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 21
• Pages of publication: 5608 - 5611
• a: 4.698 ± 0.002 Å
• b: 9.524 ± 0.004 Å
• c: 12.274 ± 0.005 Å
• α: 107.122 ± 0.005°
• β: 96.442 ± 0.005°
• γ: 99.141 ± 0.005°
• Cell volume: 510.8 ± 0.4 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: 0.0666
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.1319
• Weighted residual factors for all reflections included in the refinement: 0.1486
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No