Information card for entry 4345738

Structure parameters

• Formula: C28 H68 Hf3 N6 O33
• Calculated formula: C28 H68 Hf3 N6 O33
• SMILES: [Hf]1234567[O]8[Hf]9%10%11%12%13%14[O]%15[Hf]%16%17%18%19%20([O]2[C@@H]2[C@@H]([C@H]8[C@@H]([C@H]%15[C@@H]2[NH]%16CCC(=O)O%17)[NH]9CCC(=O)O%10)[NH]1CC(=O)O3)[O]%11[C@H]1[C@@H]([NH]%18CC(=O)O%20)[C@@H]([O]4%19)[C@@H]([NH]5CCC(=O)O7)[C@@H]([O]6%12)[C@H]1[NH]%13CCC(=O)O%14.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
• Title of publication: Hafnium-Based Contrast Agents for X-ray Computed Tomography.
• Authors of publication: Berger, Markus; Bauser, Marcus; Frenzel, Thomas; Hilger, Christoph Stephan; Jost, Gregor; Lauria, Silvia; Morgenstern, Bernd; Neis, Christian; Pietsch, Hubertus; Sülzle, Detlev; Hegetschweiler, Kaspar
• Journal of publication: Inorganic chemistry
• Year of publication: 2017
• Journal volume: 56
• Journal issue: 10
• Pages of publication: 5757 - 5761
• a: 12.598 ± 0.003 Å
• b: 18.186 ± 0.004 Å
• c: 20.913 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4791.3 ± 1.8 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0156
• Residual factor for significantly intense reflections: 0.0154
• Weighted residual factors for significantly intense reflections: 0.0367
• Weighted residual factors for all reflections included in the refinement: 0.0368
• Goodness-of-fit parameter for all reflections included in the refinement: 1.168
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No