Information card for entry 4103423

Structure parameters

• Formula: C107 H203.25 Cr7 F8 N3 Ni O37.25
• Calculated formula: C107.076 H200.152 Cr7 F8 N3 Ni O37.192
• 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: 16.4959 ± 0.0008 Å
• b: 31.4557 ± 0.0015 Å
• c: 28.2556 ± 0.0013 Å
• α: 90°
• β: 94.122 ± 0.003°
• γ: 90°
• Cell volume: 14623.6 ± 1.2 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 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: 0.0871
• Residual factor for significantly intense reflections: 0.0843
• Weighted residual factors for significantly intense reflections: 0.2063
• Weighted residual factors for all reflections included in the refinement: 0.2089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.127
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No