Information card for entry 7108828

Structure parameters

• Formula: C66 H70 B Cu F4 N2 O7 P2
• Calculated formula: C66 H70 B Cu F4 N2 O7 P2
• SMILES: c12ccc3ccc4ccc(CCCOCCOCCOCCCCOCCOCCOCCC1)[n]1c4c3[n]2[Cu]21[P](c1ccccc1)(c1ccccc1)c1ccccc1Oc1ccccc1[P]2(c1ccccc1)c1ccccc1.[B](F)(F)(F)[F-]
• Title of publication: Dynamic topomerization of Cu(I)=complexed pseudorotaxanes
• Authors of publication: Meera Mohankumar; Michel Holler; Michel Schmitt; Jean-Pierre Sauvage; Jean-Francois Nierengarten
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 49
• Pages of publication: 1261
• a: 13.638 ± 0.0005 Å
• b: 14.9398 ± 0.0005 Å
• c: 15.6669 ± 0.0006 Å
• α: 78.733 ± 0.001°
• β: 72.898 ± 0.001°
• γ: 83.964 ± 0.001°
• Cell volume: 2988.29 ± 0.19 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1788
• Residual factor for significantly intense reflections: 0.125
• Weighted residual factors for significantly intense reflections: 0.353
• Weighted residual factors for all reflections included in the refinement: 0.4038
• Goodness-of-fit parameter for all reflections included in the refinement: 1.484
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No