Information card for entry 7023775

Structure parameters

• Formula: C18 H42 N5 O9.5
• Calculated formula: C18 H42 N5 O9.5
• 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: 7.4798 ± 0.0002 Å
• b: 15.9561 ± 0.0004 Å
• c: 20.0951 ± 0.0006 Å
• α: 90°
• β: 91.567 ± 0.001°
• γ: 90°
• Cell volume: 2397.42 ± 0.11 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: 0.0455
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0902
• Weighted residual factors for all reflections included in the refinement: 0.0952
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No