Information card for entry 7114244

Structure parameters

• Formula: C20 H38 F6 N2 O13 S2 Sr
• Calculated formula: C20 H38 F6 N2 O13 S2 Sr
• SMILES: [Sr]1234567([O]8CC[N]96CC[O]3CC[O]2CC[N]7(CC[O]1CC8)CC[O]5CC[O]4CC9)([OH2])OS(=O)(=O)C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: EuII-cryptate with optimal water exchange and electronic relaxation: a synthon for potential pO2 responsive macromolecular MRI contrast agents
• Authors of publication: Burai, Lószló; Scopelliti, Rosario; Tóth, Éva
• Journal of publication: Chemical Communications
• Year of publication: 2002
• Journal issue: 20
• Pages of publication: 2366 - 2367
• a: 17.729 ± 0.004 Å
• b: 11.889 ± 0.002 Å
• c: 16.456 ± 0.002 Å
• α: 90°
• β: 116.462 ± 0.01°
• γ: 90°
• Cell volume: 3105.2 ± 1 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 2 K
• Number of distinct elements: 7
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0508
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.118
• Weighted residual factors for all reflections included in the refinement: 0.1203
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No