Information card for entry 4103421

Structure parameters

• Formula: C107 H192 Cr7 F8 Fe N O35
• Calculated formula: C107 H192.001 Cr7.04 F8 Fe1.04 N O35
• Title of publication: Synthesis, Structure, and Dynamic Properties of Hybrid Organic-Inorganic Rotaxanes
• Authors of publication: Beatriz Ballesteros; Thomas B. Faust; Chin-Fa Lee; David A. Leigh; Christopher A. Muryn; Robin G. Pritchard; David Schultz; Simon J. Teat; Grigore A. Timco; Richard E. P. Winpenny
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 15435 - 15444
• a: 29.828 ± 0.0009 Å
• b: 27.8513 ± 0.0006 Å
• c: 32.3305 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 26858.5 ± 1.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• 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: 0.2407
• Residual factor for significantly intense reflections: 0.1114
• Weighted residual factors for significantly intense reflections: 0.1927
• Weighted residual factors for all reflections included in the refinement: 0.244
• Goodness-of-fit parameter for all reflections included in the refinement: 1.228
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No