Information card for entry 7109099

Structure parameters

• Formula: C188 H334 Cr14 F16 N3 Ni2 O64 S2
• Calculated formula: C188 H334 Cr14.08 F16 N3 Ni2.08 O64 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: 30.878 ± 0.0014 Å
• b: 17.2478 ± 0.0008 Å
• c: 54.046 ± 0.003 Å
• α: 90°
• β: 106.154 ± 0.002°
• γ: 90°
• Cell volume: 27647 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• 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: 0.2211
• Residual factor for significantly intense reflections: 0.1187
• Weighted residual factors for significantly intense reflections: 0.2645
• Weighted residual factors for all reflections included in the refinement: 0.295
• Goodness-of-fit parameter for all reflections included in the refinement: 1.277
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No