Information card for entry 4030024

Structure parameters

• Formula: C19 H13 N3 O S
• Calculated formula: C19 H13 N3 O S
• SMILES: S1CCN(c2ccc3C(=C(C(=O)c4cccc2c34)C#N)C#N)CC1
• 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: 28.113 ± 0.0005 Å
• b: 7.5217 ± 0.0007 Å
• c: 7.293 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1542.2 ± 0.4 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.1132
• Residual factor for significantly intense reflections: 0.0635
• Weighted residual factors for significantly intense reflections: 0.0945
• Weighted residual factors for all reflections included in the refinement: 0.1032
• Goodness-of-fit parameter for significantly intense reflections: 2.05
• Goodness-of-fit parameter for all reflections included in the refinement: 1.86
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No