Information card for entry 7106731

Structure parameters

• Formula: C163 H177 Cl17 Fe N10 O22
• Calculated formula: C163 H177 Cl17 Fe N10 O22
• Title of publication: A redox-active [3]rotaxane capable of binding and electrochemically sensing chloride and sulfate anions
• Authors of publication: Nicholas H. Evans; Christopher J. Serpell; Paul D. Beer
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 8775
• a: 16.141 ± 0.011 Å
• b: 21.623 ± 0.015 Å
• c: 24.192 ± 0.017 Å
• α: 96.343 ± 0.014°
• β: 93.555 ± 0.017°
• γ: 97.116 ± 0.004°
• Cell volume: 8303 ± 10 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.172
• Residual factor for significantly intense reflections: 0.1391
• Weighted residual factors for all reflections: 0.3271
• Weighted residual factors for significantly intense reflections: 0.2982
• Weighted residual factors for all reflections included in the refinement: 0.3271
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9297
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No