Information card for entry 7044343

Structure parameters

• Formula: C36.37 H46.56 Cl2 Cu N8.19 O12
• Calculated formula: C36.37 H46.555 Cl2 Cu N8.185 O12
• 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: 9.0433 ± 0.0001 Å
• b: 23.7126 ± 0.0004 Å
• c: 39.6408 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8500.6 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• 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: 0.0939
• Residual factor for significantly intense reflections: 0.0872
• Weighted residual factors for all reflections: 0.2451
• Weighted residual factors for significantly intense reflections: 0.2401
• Weighted residual factors for all reflections included in the refinement: 0.2451
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9979
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No