Information card for entry 7023776

Structure parameters

• Formula: C16 H41 N5 O11
• Calculated formula: C16 H41 N5 O11
• SMILES: [NH+]1(CCN(CC[NH+](CCN(CC1)CC[NH3+])CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].O.O.O.O.O
• 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: 7.8038 ± 0.0001 Å
• b: 16.7236 ± 0.0003 Å
• c: 17.8081 ± 0.0003 Å
• α: 90°
• β: 92.1431 ± 0.0012°
• γ: 90°
• Cell volume: 2322.47 ± 0.06 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0462
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0814
• Weighted residual factors for all reflections included in the refinement: 0.0873
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No