Information card for entry 1557996

Structure parameters

• Formula: C7 H9 N O
• Calculated formula: C7 H9 N O
• SMILES: O1C(=NCC1)CCC#C
• Title of publication: Cation−π Interactions Accelerate the Living Cationic Ring-Opening Polymerization of Unsaturated 2-Alkyl-2-oxazolines
• Authors of publication: Van Den Broeck, Elias; Verbraeken, Bart; Dedecker, Karen; Cnudde, Pieter; Vanduyfhuys, Louis; Verstraelen, Toon; Van Hecke, Kristof; Jerca, Valentin Victor; Catak, Saron; Hoogenboom, Richard; Van Speybroeck, Veronique
• Journal of publication: Macromolecules
• Year of publication: 2020
• Journal volume: 53
• Journal issue: 10
• Pages of publication: 3832 - 3846
• a: 4.0767 ± 0.0003 Å
• b: 15.8073 ± 0.001 Å
• c: 10.3549 ± 0.0007 Å
• α: 90°
• β: 99.786 ± 0.006°
• γ: 90°
• Cell volume: 657.58 ± 0.08 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.0559
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.1387
• Weighted residual factors for all reflections included in the refinement: 0.1455
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No