Information card for entry 1515125

Structure parameters

• Formula: C21 H29 N O4
• Calculated formula: C21 H29 N O4
• SMILES: C1CCCCN1CCCC1(C(=O)OC(C)(C)OC1=O)Cc1ccccc1
• 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: 11.21 ± 0.005 Å
• b: 16.029 ± 0.007 Å
• c: 11.499 ± 0.005 Å
• α: 90°
• β: 102.731 ± 0.007°
• γ: 90°
• Cell volume: 2015.4 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0712
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.111
• Weighted residual factors for all reflections included in the refinement: 0.1225
• Goodness-of-fit parameter for all reflections included in the refinement: 1.175
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No