Information card for entry 7114205

Structure parameters

• Formula: C53 H76 Er F9 N8 O17 S3
• Calculated formula: C52.71 H69.25 Er F9 N8 O16.7 S3
• 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: 32.134 ± 0.008 Å
• b: 12.697 ± 0.004 Å
• c: 32.738 ± 0.009 Å
• α: 90°
• β: 93.54 ± 0.01°
• γ: 90°
• Cell volume: 13332 ± 6 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 5
• Hermann-Mauguin space group symbol: I 1 2 1
• Hall space group symbol: I 2y
• Residual factor for all reflections: 0.0524
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.0989
• Weighted residual factors for all reflections included in the refinement: 0.1041
• Goodness-of-fit parameter for all reflections included in the refinement: 1.239
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No