Information card for entry 7127850

Structure parameters

• Formula: C48 H70 Gd I3 N8 O7
• Calculated formula: C48 H70 Gd I3 N8 O7
• Title of publication: Magnetic resonance thermometry using a Gd^III-based contrast agent.
• Authors of publication: Subasinghe, S A Amali S; Romero, Jonathan; Ward, Cassandra L.; Bailey, Matthew D.; Zehner, Donna R.; Mehta, Prakrut J.; Carniato, Fabio; Botta, Mauro; Yustein, Jason T.; Pautler, Robia G.; Allen, Matthew J.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 14
• Pages of publication: 1770 - 1773
• a: 15.2967 ± 0.0007 Å
• b: 11.2692 ± 0.0005 Å
• c: 15.7712 ± 0.0007 Å
• α: 90°
• β: 90.312 ± 0.002°
• γ: 90°
• Cell volume: 2718.6 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0576
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.0674
• Weighted residual factors for all reflections included in the refinement: 0.0729
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No