Information card for entry 7109100

Structure parameters

• Formula: C119 H197 Cr7 Cu F8 N2 Ni O36 S
• Calculated formula: C119 H197 Cr7.04 Cu F8 N2 Ni1.04 O36 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: 64.167 ± 0.006 Å
• b: 17.1756 ± 0.0009 Å
• c: 31.0638 ± 0.0019 Å
• α: 90°
• β: 113.078 ± 0.007°
• γ: 90°
• Cell volume: 31496 ± 4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 9
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.2084
• Residual factor for significantly intense reflections: 0.1467
• Weighted residual factors for significantly intense reflections: 0.4026
• Weighted residual factors for all reflections included in the refinement: 0.439
• Goodness-of-fit parameter for all reflections included in the refinement: 1.388
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No