Information card for entry 7109096

Structure parameters

• Formula: C100.5 H173 Cr7 F8 N Ni O33.5 S
• Calculated formula: C100.5 H173 Cr7.04 F8 N Ni1.04 O33.5 S
• 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: 27.3418 ± 0.0006 Å
• b: 32.3342 ± 0.0007 Å
• c: 30.4098 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 26884.6 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• 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: 0.1143
• Residual factor for significantly intense reflections: 0.0707
• Weighted residual factors for significantly intense reflections: 0.172
• Weighted residual factors for all reflections included in the refinement: 0.199
• Goodness-of-fit parameter for all reflections included in the refinement: 1.157
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No