Information card for entry 4112803

Structure parameters

• Formula: C23 H35 Eu F6 N8 O13 S2
• Calculated formula: C23 H33 Eu F6 N8 O13 S2
• SMILES: [Eu]1234567([OH2])[N]%11(CC[N]1(CC[N]2(CC[N]3(CC%11)CC(=[O]6)N)CC(=[O]7)N)CC(=[O]5)N)Cc1c(O4)ccc(N(=O)=O)c1.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Synthesis, Relaxometric and Photophysical Properties of a New pH-Responsive MRI Contrast Agent: The Effect of Other Ligating Groups on Dissociation of a p-Nitrophenolic Pendant Arm
• Authors of publication: Mark Woods; Garry E. Kiefer; Simon Bott; Aminta Castillo-Muzquiz; Carrie Eshelbrenner; Lydie Michaudet; Kenneth McMillan; Siva D. K. Mudigunda; Doug Ogrin; Gyula Tircsó; Shanrong Zhang; Piyu Zhao; A. Dean Sherry
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 9248 - 9256
• a: 11.042 ± 0.002 Å
• b: 11.956 ± 0.002 Å
• c: 13.723 ± 0.003 Å
• α: 92.36 ± 0.03°
• β: 105.63 ± 0.03°
• γ: 101.76 ± 0.03°
• Cell volume: 1699.2 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0828
• Residual factor for significantly intense reflections: 0.0822
• Weighted residual factors for all reflections: 0.2168
• Weighted residual factors for significantly intense reflections: 0.2141
• Goodness-of-fit parameter for all reflections: 1.014
• Goodness-of-fit parameter for significantly intense reflections: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No