Information card for entry 7244431

Structure parameters

• Formula: C18 H44 Cl2 N4 O13 S
• Calculated formula: C18 H44 Cl2 N4 O13 S
• Title of publication: Facile transmetallation of [SbIII(DOTA)]− renders it unsuitable for medical applications
• Authors of publication: Chen, Catherine; Sommer, Charlotte; Thisgaard, Helge; McKee, Vickie; McKenzie, Christine J.
• Journal of publication: RSC Advances
• Year of publication: 2022
• Journal volume: 12
• Journal issue: 10
• Pages of publication: 5772 - 5781
• a: 11.1185 ± 0.0002 Å
• b: 21.3172 ± 0.0004 Å
• c: 12.1038 ± 0.0002 Å
• α: 90°
• β: 90.513 ± 0.001°
• γ: 90°
• Cell volume: 2868.67 ± 0.09 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.059
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1258
• Weighted residual factors for all reflections included in the refinement: 0.131
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No