Information card for entry 7130929

Structure parameters

• Formula: C19 H18 O2
• Calculated formula: C19 H18 O2
• SMILES: O1CC[C@@H]2[C@H]([C@H]([C@H]12)c1ccccc1)C(=O)c1ccccc1.O1CC[C@H]2[C@@H]([C@@H]([C@@H]12)c1ccccc1)C(=O)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: 13.1123 ± 0.0004 Å
• b: 5.8889 ± 0.0002 Å
• c: 19.6384 ± 0.0005 Å
• α: 90°
• β: 104.159 ± 0.0011°
• γ: 90°
• Cell volume: 1470.35 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0445
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0826
• Weighted residual factors for all reflections included in the refinement: 0.086
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No