Information card for entry 7131957

Structure parameters

• Formula: C30 H22 O
• Calculated formula: C30 H22 O
• SMILES: O(c1ccc(C#CC2(C(=C2c2ccccc2)c2ccccc2)c2ccccc2)cc1)C
• Title of publication: Electron-deficient cyclopropenium cations as Lewis acids in FLP chemistry
• Authors of publication: Mandal, Dipendu; Qu, Zheng-wang; Grimme, Stefan; Stephan, Douglas W.
• Journal of publication: Chemical Communications
• Year of publication: 2023
• a: 9.9197 ± 0.0008 Å
• b: 17.5835 ± 0.0016 Å
• c: 13.4091 ± 0.0012 Å
• α: 90°
• β: 111.71°
• γ: 90°
• Cell volume: 2173 ± 0.3 ų
• Cell temperature: 149.7 K
• Ambient diffraction temperature: 149.7 K
• Number of distinct elements: 3
• 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: 0.0789
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.1305
• Weighted residual factors for all reflections included in the refinement: 0.1515
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No