Information card for entry 7109097

Structure parameters

• Formula: C96 H164 Cr7 F8 N Ni O32 S2
• Calculated formula: C96 H164 Cr7.02 F8 N Ni1.04 O32 S2
• Title of publication: Studies of hybrid organic-inorganic [2] and [3]rotaxanes bound to Au surfaces
• Authors of publication: Harapriya Rath; Grigore A. Timco; Valdis Corradini; Alberto Ghirri; Umberto del Pennino; Antonio Fernandez; Robin G. Pritchard; Christopher A. Muryn; Marco Affronte; Richard E. P. Winpenny
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 3404
• a: 14.5209 ± 0.0003 Å
• b: 17.2203 ± 0.0003 Å
• c: 27.214 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6805 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 34
• Hermann-Mauguin space group symbol: P n n 2
• Hall space group symbol: P 2 -2n
• Residual factor for all reflections: 0.1145
• Residual factor for significantly intense reflections: 0.0854
• Weighted residual factors for significantly intense reflections: 0.2196
• Weighted residual factors for all reflections included in the refinement: 0.2389
• Goodness-of-fit parameter for all reflections included in the refinement: 1.147
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No