Information card for entry 7127849

Structure parameters

• Formula: C48 H66 Cl3 F12 Gd N8 O11
• Calculated formula: C48 H64 Cl3 F12 Gd N8 O11
• 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: 10.8408 ± 0.0006 Å
• b: 26.2799 ± 0.0013 Å
• c: 11.5932 ± 0.0005 Å
• α: 90°
• β: 117.247 ± 0.003°
• γ: 90°
• Cell volume: 2936.4 ± 0.3 ų
• Cell temperature: 100 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: 0.145
• Residual factor for significantly intense reflections: 0.1
• Weighted residual factors for significantly intense reflections: 0.2465
• Weighted residual factors for all reflections included in the refinement: 0.2788
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No