Information card for entry 4306150

Structure parameters

• Formula: C27 H34 N7 O11 Yb
• Calculated formula: C27 H32 N7 O13 Yb
• SMILES: [Yb]12345([OH2])(Oc6c(C(=O)NCCN(CCNC(=O)c7cc[n+](c(c7O5)O4)C)CCNC(=O)c4c(O3)c(O1)[n+](cc4)C)cc[n+](c6O2)C)[OH2].O.O
• Title of publication: Use of YbIII-Centered Near-Infrared (NIR) Luminescence To Determine the Hydration State of a 3,2-HOPO-Based MRI Contrast Agent(1)
• Authors of publication: Evan G. Moore; Michael Seitz; Kenneth N. Raymond
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 8571 - 8573
• a: 10.1056 ± 0.0007 Å
• b: 10.61 ± 0.0007 Å
• c: 16.8122 ± 0.0011 Å
• α: 84.157 ± 0.001°
• β: 79.139 ± 0.001°
• γ: 66.176 ± 0.001°
• Cell volume: 1618.81 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 189 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0282
• Residual factor for significantly intense reflections: 0.0247
• Weighted residual factors for significantly intense reflections: 0.0619
• Weighted residual factors for all reflections included in the refinement: 0.0628
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No