Information card for entry 1549876

Structure parameters

• Formula: C13 H14 Cl N O3
• Calculated formula: C13 H14 Cl N O3
• SMILES: ClCCNC(=O)C12C3C4C1C1C2C3C41C(=O)OC
• Title of publication: Poly(2-oxazoline)s with pendant cubane groups
• Authors of publication: Glassner, Mathias; Verbraeken, Bart; Jerca, Valentin Victor; Van Hecke, Kristof; Tsanaktsidis, John; Hoogenboom, Richard
• Journal of publication: Polymer Chemistry
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 39
• Pages of publication: 4840
• a: 9.1082 ± 0.0005 Å
• b: 10.2539 ± 0.0006 Å
• c: 25.5319 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2384.5 ± 0.2 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0822
• Residual factor for significantly intense reflections: 0.0668
• Weighted residual factors for significantly intense reflections: 0.1763
• Weighted residual factors for all reflections included in the refinement: 0.2002
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No