Information card for entry 1545658

Structure parameters

• Formula: C17 H30 N O5
• Calculated formula: C17 H30 N O5
• SMILES: O=C(OC1CC([N](=O)C(C1)(C)C)(C)C)C1(COC(OC1)(C)C)C
• Title of publication: Polyurethane based organic macromolecular contrast agents (PU-ORCAs) for magnetic resonance imaging
• Authors of publication: Garmendia, Sofiem; Mantione, Daniele; Alonso-de Castro, Silvia; Jehanno, Coralie; Lezama, Luis; Hedrick, James L.; Mecerreyes, David; Salassa, Luca; Sardon, Haritz
• Journal of publication: Polym. Chem.
• Year of publication: 2017
• Journal volume: 8
• Journal issue: 17
• Pages of publication: 2693
• a: 17.1821 ± 0.0002 Å
• b: 6.16924 ± 0.00007 Å
• c: 17.8483 ± 0.0002 Å
• α: 90°
• β: 106.502 ± 0.0015°
• γ: 90°
• Cell volume: 1814 ± 0.04 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.0362
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0858
• Weighted residual factors for all reflections included in the refinement: 0.0878
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No