Information card for entry 7117430

Structure parameters

• Formula: C20 H18 O
• Calculated formula: C20 H17.6667 O
• SMILES: Oc1ccc(cc1)C(c1ccccc1)(c1ccccc1)C
• Title of publication: Electrophilic phosphonium cations catalyze hydroarylation and hydrothiolation of olefins
• Authors of publication: Pérez, Manuel; Mahdi, Tayseer; Hounjet, Lindsay J.; Stephan, Douglas W.
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2015
• Journal volume: 51
• Journal issue: 56
• Pages of publication: 11301 - 11304
• a: 9.39 ± 0.006 Å
• b: 15.536 ± 0.011 Å
• c: 17.758 ± 0.011 Å
• α: 64.69 ± 0.02°
• β: 79.19 ± 0.02°
• γ: 85.9 ± 0.03°
• Cell volume: 2300 ± 3 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 149.71 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2263
• Residual factor for significantly intense reflections: 0.0958
• Weighted residual factors for significantly intense reflections: 0.2355
• Weighted residual factors for all reflections included in the refinement: 0.3466
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9108
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7117402
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No