Information card for entry 4030023

Structure parameters

• Formula: C16.5 H10 Cl N O3
• Calculated formula: C16.5 H10 Cl N O3
• SMILES: ClCCl.O=C1C2=C(C(=O)N(C2=O)C)c2cccc3cccc1c23
• 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: 8.923 ± 0.0011 Å
• b: 11.9585 ± 0.0015 Å
• c: 13.4158 ± 0.0013 Å
• α: 95.421 ± 0.011°
• β: 101.505 ± 0.008°
• γ: 102.728 ± 0.009°
• Cell volume: 1353.9 ± 0.3 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2823
• Residual factor for significantly intense reflections: 0.0903
• Weighted residual factors for significantly intense reflections: 0.1425
• Weighted residual factors for all reflections included in the refinement: 0.199
• Goodness-of-fit parameter for significantly intense reflections: 1.73
• Goodness-of-fit parameter for all reflections included in the refinement: 1.41
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No