Information card for entry 4127909

Structure parameters

• Formula: C24 H21 Cl O2
• Calculated formula: C24 H21 Cl O2
• SMILES: Clc1ccc([C@@H]2[C@@H](c3ccc(OC)cc3)[C@H](C(=O)c3ccccc3)C2)cc1.Clc1ccc([C@H]2[C@H](c3ccc(OC)cc3)[C@@H](C(=O)c3ccccc3)C2)cc1
• Title of publication: Structure and Reactivity of Aromatic Radical Cations Generated by FeCl₃.
• Authors of publication: Horibe, Takahiro; Ohmura, Shuhei; Ishihara, Kazuaki
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 5
• Pages of publication: 1877 - 1881
• a: 12.3265 ± 0.001 Å
• b: 5.7733 ± 0.0006 Å
• c: 26.867 ± 0.002 Å
• α: 90°
• β: 90.455 ± 0.007°
• γ: 90°
• Cell volume: 1911.9 ± 0.3 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1965
• Residual factor for significantly intense reflections: 0.0716
• Weighted residual factors for significantly intense reflections: 0.1283
• Weighted residual factors for all reflections included in the refinement: 0.1666
• Goodness-of-fit parameter for all reflections included in the refinement: 0.981
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No