Information card for entry 4129900

Structure parameters

• Formula: C16 H16 O
• Calculated formula: C16 H16 O
• SMILES: O=C(Cc1c(cccc1)C)c1ccc(cc1)C
• Title of publication: Structure-Kinetics Correlations in Isostructural Crystals of α-(ortho-Tolyl)-acetophenones: Pinning Down Electronic Effects Using Laser-Flash Photolysis in the Solid State.
• Authors of publication: Ayitou, Anoklase J.-L.; Flynn, Kristen; Jockusch, Steffen; Khan, Saeed I.; Garcia-Garibay, Miguel A
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 8
• Pages of publication: 2644 - 2648
• a: 12.8879 ± 0.0011 Å
• b: 8.7706 ± 0.0007 Å
• c: 11.5969 ± 0.001 Å
• α: 90°
• β: 109.124 ± 0.006°
• γ: 90°
• Cell volume: 1238.51 ± 0.19 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: 0.0678
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.1011
• Weighted residual factors for all reflections included in the refinement: 0.132
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No