Information card for entry 1515124

Structure parameters

• Formula: C14 H16 O5
• Calculated formula: C14 H16 O5
• SMILES: O=C1OC(C)(C)OC(=O)C1(C)Cc1ccc(cc1)O
• 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: 14.348 ± 0.005 Å
• b: 11.622 ± 0.004 Å
• c: 16.672 ± 0.006 Å
• α: 90°
• β: 103.442 ± 0.005°
• γ: 90°
• Cell volume: 2703.9 ± 1.6 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0774
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.1582
• Weighted residual factors for all reflections included in the refinement: 0.1693
• Goodness-of-fit parameter for all reflections included in the refinement: 2.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No