Information card for entry 1547803

Structure parameters

• Formula: C48 H64 Cl3 Eu F12 N8 O11
• Calculated formula: C48 H64 Cl3 Eu F12 N8 O11
• Title of publication: Fluorinated EuII-based multimodal contrast agent for temperature- and redox-responsive magnetic resonance imaging
• Authors of publication: Basal, Lina A.; Bailey, Matthew D.; Romero, Jonathan; Ali, Meser M.; Kurenbekova, Lyazat; Yustein, Jason; Pautler, Robia G.; Allen, Matthew J.
• Journal of publication: Chem. Sci.
• Year of publication: 2017
• a: 10.8737 ± 0.0014 Å
• b: 26.268 ± 0.004 Å
• c: 11.667 ± 0.0014 Å
• α: 90°
• β: 117.775 ± 0.007°
• γ: 90°
• Cell volume: 2948.5 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.1 K
• Number of distinct elements: 7
• 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: 0.0767
• Residual factor for significantly intense reflections: 0.0671
• Weighted residual factors for significantly intense reflections: 0.148
• Weighted residual factors for all reflections included in the refinement: 0.1534
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No