Information card for entry 1515126

Structure parameters

• Formula: C19 H21 N3 O4
• Calculated formula: C19 H21 N3 O4
• SMILES: C1(=O)C(C(=O)OC(C)(C)O1)(C)Cc1cn(Cc2ccc(cc2)C=C)nn1
• 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: 17.443 ± 0.004 Å
• b: 21.703 ± 0.005 Å
• c: 9.844 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3726.6 ± 1.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 45
• Hermann-Mauguin space group symbol: I b a 2
• Hall space group symbol: I 2 -2c
• Residual factor for all reflections: 0.247
• Residual factor for significantly intense reflections: 0.1313
• Weighted residual factors for significantly intense reflections: 0.2684
• Weighted residual factors for all reflections included in the refinement: 0.307
• Goodness-of-fit parameter for all reflections included in the refinement: 1.39
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No