Information card for entry 7011074

Structure parameters

• Formula: C46 H52 Br6 Co2 N4 O8
• Calculated formula: C46 H52 Br6 Co2 N4 O8
• Title of publication: Zwitterionic [2]rotaxanes utilising anionic transition metal stoppers
• Authors of publication: Davidson, Gregory J. E.; Loeb, Stephen J.; Parekh, Neal A.; Wisner, James A.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2001
• Journal issue: 21
• Pages of publication: 3135
• a: 17.7244 ± 0.0002 Å
• b: 14.7931 ± 0.0003 Å
• c: 20.5958 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5400.19 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1852
• Residual factor for significantly intense reflections: 0.1198
• Weighted residual factors for significantly intense reflections: 0.3007
• Weighted residual factors for all reflections included in the refinement: 0.3532
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No