Information card for entry 4030025

Structure parameters

• Formula: C15 H6 N2 O
• Calculated formula: C15 H6 N2 O
• SMILES: O=C1C(=C(C#N)c2cccc3cccc1c23)C#N
• Title of publication: 1-Oxo-1H-phenalene-2,3-dicarbonitrile Heteroaromatic Scaffold: Revised Structure and Mechanistic Studies.
• Authors of publication: Lenk, Romaric; Tessier, Arnaud; Lefranc, Pierre; Silvestre, Virginie; Planchat, Aurélien; Blot, Virginie; Dubreuil, Didier; Lebreton, Jacques
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 20
• Pages of publication: 9754 - 9761
• a: 3.805 ± 0.0005 Å
• b: 19.887 ± 0.002 Å
• c: 13.8334 ± 0.0016 Å
• α: 90°
• β: 93.536 ± 0.014°
• γ: 90°
• Cell volume: 1044.8 ± 0.2 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.1723
• Residual factor for significantly intense reflections: 0.1026
• Weighted residual factors for significantly intense reflections: 0.2333
• Weighted residual factors for all reflections included in the refinement: 0.2512
• Goodness-of-fit parameter for significantly intense reflections: 3.01
• Goodness-of-fit parameter for all reflections included in the refinement: 2.46
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No