Information card for entry 4103420

Structure parameters

• Formula: C122 H212 Cr7 Cu F8 N O36
• Calculated formula: C122 H212 Cr7.04 Cu1.04 F8 N O36
• 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: 18.745 ± 0.0011 Å
• b: 29.0923 ± 0.0013 Å
• c: 28.525 ± 0.0012 Å
• α: 90°
• β: 100.458 ± 0.005°
• γ: 90°
• Cell volume: 15297.3 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.127
• Residual factor for significantly intense reflections: 0.0778
• Weighted residual factors for significantly intense reflections: 0.2125
• Weighted residual factors for all reflections included in the refinement: 0.2358
• Goodness-of-fit parameter for all reflections included in the refinement: 0.978
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No