Information card for entry 7130933

Structure parameters

• Formula: C16 H18 O2
• Calculated formula: C16 H18 O2
• SMILES: O=C1CCC[C@]2([C@@H]3OCC[C@@H]3[C@@H]12)c1ccccc1.O=C1CCC[C@@]2([C@H]3OCC[C@H]3[C@H]12)c1ccccc1
• Title of publication: From energy transfer to electron transfer photocatalysis (PenT→ PET): oxidative cyclobutane cleavage alters the product composition
• Authors of publication: Lefarth, Jens; Haseloer, Alexander; Kletsch, Lukas; Klein, Axel; Neudörfl, Jörg-Martin; Griesbeck, Axel
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 7.7154 ± 0.0002 Å
• b: 15.679 ± 0.0005 Å
• c: 20.7193 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2506.41 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0548
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.1413
• Weighted residual factors for all reflections included in the refinement: 0.1432
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No