Information card for entry 7023774

Structure parameters

• Formula: C17 H45 N5 O12
• Calculated formula: C17 H45 N5 O12
• Title of publication: Lanthanide(iii) complexes of aminoethyl-DO3A as PARACEST contrast agents based on decoordination of the weakly bound amino group.
• Authors of publication: Krchová, Tereza; Kotek, Jan; Jirák, Daniel; Havlíčková, Jana; Císařová, Ivana; Hermann, Petr
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 44
• Pages of publication: 15735 - 15747
• a: 9.4479 ± 0.0007 Å
• b: 17.7199 ± 0.0014 Å
• c: 15.5379 ± 0.0009 Å
• α: 90°
• β: 106.573 ± 0.002°
• γ: 90°
• Cell volume: 2493.2 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• 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: 0.052
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.1065
• Weighted residual factors for all reflections included in the refinement: 0.1129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No