Information card for entry 7114200

Structure parameters

• Formula: C51 H72 Er F9 N8 O17 S3
• Calculated formula: C51 H72 Er F9 N8 O17 S3
• SMILES: [Er]1234567([O]=C(N[C@H](C)c8ccccc8)C[N]84CC[N]5(CC[N]6(CC[N]7(CC8)CC(=[O]3)N[C@H](C)c3ccccc3)CC(=[O]2)N[C@H](C)c2ccccc2)CC(=[O]1)N[C@H](C)c1ccccc1)[OH2].S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.O.O.O
• Title of publication: Controlling the variation of axial water exchange rates in macrocyclic lanthanide(iii) complexesElectronic supplementary information (ESI) available: experimental section. See http://www.rsc.org/suppdata/cc/b2/b202862j/
• Authors of publication: Aime, Silvio; Barge, Alessandro; Batsanov, Andrei S.; Botta, Mauro; Castelli, Daniela Delli; Fedeli, Franco; Mortillaro, Armando; Parker, David; Puschmann, Horst
• Journal of publication: Chemical Communications
• Year of publication: 2002
• Journal issue: 10
• Pages of publication: 1120
• a: 14.473 ± 0.001 Å
• b: 11.845 ± 0.001 Å
• c: 19.217 ± 0.002 Å
• α: 90°
• β: 102.35 ± 0.01°
• γ: 90°
• Cell volume: 3218.2 ± 0.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0284
• Residual factor for significantly intense reflections: 0.0256
• Weighted residual factors for significantly intense reflections: 0.0623
• Weighted residual factors for all reflections included in the refinement: 0.0638
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No