Information card for entry 7208023

Structure parameters

• Formula: C19 H18 O
• Calculated formula: C19 H18 O
• Title of publication: The Paternò‒Büchi reaction: importance of triplet states in the excited-state reaction pathway
• Authors of publication: Brogaard, Rasmus Y.; Schalk, Oliver; Boguslavskiy, Andrey E.; Enright, Gary D.; Hopf, Henning; Raev, Vitaly; Tarcoveanu, Eliza; Sølling, Theis I.; Stolow, Albert
• Journal of publication: Physical Chemistry Chemical Physics
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 24
• Pages of publication: 8572
• a: 7.5369 ± 0.0007 Å
• b: 10.941 ± 0.0009 Å
• c: 16.6813 ± 0.0016 Å
• α: 90°
• β: 102.521 ± 0.004°
• γ: 90°
• Cell volume: 1342.8 ± 0.2 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 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: 0.0762
• Residual factor for significantly intense reflections: 0.0598
• Weighted residual factors for significantly intense reflections: 0.1669
• Weighted residual factors for all reflections included in the refinement: 0.1772
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No