Information card for entry 4518053

Structure parameters

• Formula: C12 H16 O
• Calculated formula: C12 H16 O
• Title of publication: trans-Selective and Switchable Arene Hydrogenation of Phenol Derivatives
• Authors of publication: Wollenburg, Marco; Heusler, Arne; Bergander, Klaus; Glorius, Frank
• Journal of publication: ACS Catalysis
• Year of publication: 2020
• Journal volume: 10
• Journal issue: 19
• Pages of publication: 11365 - 11370
• a: 14.6389 ± 0.0003 Å
• b: 5.303 ± 0.0001 Å
• c: 13.1361 ± 0.0003 Å
• α: 90°
• β: 106.994 ± 0.001°
• γ: 90°
• Cell volume: 975.23 ± 0.04 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: 0.0385
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0837
• Weighted residual factors for all reflections included in the refinement: 0.0867
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No