Information card for entry 1515122

Structure parameters

• Formula: C22 H22 O4
• Calculated formula: C22 H22 O4
• SMILES: c1ccccc1CC1(C(=O)OC(C)(C)OC1=O)Cc1ccc(cc1)C=C
• Title of publication: Low-temperature ketene formation in materials chemistry through molecular engineering
• Authors of publication: Leibfarth, Frank A.; Wolffs, Martin; Campos, Luis M.; Delany, Kris; Treat, Nicolas; Kade, Matthew J.; Moon, Bongjin; Hawker, Craig J.
• Journal of publication: Chemical Science
• Year of publication: 2012
• Journal volume: 3
• Journal issue: 3
• Pages of publication: 766
• a: 9.534 ± 0.002 Å
• b: 19.6 ± 0.005 Å
• c: 10.977 ± 0.003 Å
• α: 90°
• β: 110.365 ± 0.003°
• γ: 90°
• Cell volume: 1923 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.2384
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.1108
• Weighted residual factors for all reflections included in the refinement: 0.1584
• Goodness-of-fit parameter for all reflections included in the refinement: 0.797
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No