Information card for entry 7044344

Structure parameters

• Formula: C86 H99 Cl4 Cu2 N17 O24
• Calculated formula: C86 H99 Cl4 Cu2 N17 O24
• Title of publication: Copper(ii)-directed synthesis of neutral heteroditopic [2]rotaxane ion-pair host systems incorporating hydrogen and halogen bonding anion binding cavities
• Authors of publication: Brown, Asha; Mennie, Katrina M.; Mason, Owen; White, Nicholas G.; Beer, Paul D.
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 14.4868 ± 0.0001 Å
• b: 16.0097 ± 0.0002 Å
• c: 21.0577 ± 0.0002 Å
• α: 89.3012 ± 0.0005°
• β: 89.6569 ± 0.0005°
• γ: 83.8028 ± 0.0005°
• Cell volume: 4854.94 ± 0.08 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0908
• Residual factor for significantly intense reflections: 0.0695
• Weighted residual factors for all reflections: 0.1901
• Weighted residual factors for significantly intense reflections: 0.1722
• Weighted residual factors for all reflections included in the refinement: 0.1901
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9502
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No