Information card for entry 7044342

Structure parameters

• Formula: C39 H45.9 Cl2 Cu I N6 O16.45
• Calculated formula: C39 H45.9 Cl2 Cu I N6 O16.454
• 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: 11.1228 ± 0.0002 Å
• b: 13.2793 ± 0.0002 Å
• c: 33.7959 ± 0.0006 Å
• α: 90°
• β: 98.2505 ± 0.0015°
• γ: 90°
• Cell volume: 4940.09 ± 0.15 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0681
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for all reflections: 0.1288
• Weighted residual factors for significantly intense reflections: 0.1173
• Weighted residual factors for all reflections included in the refinement: 0.1288
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9746
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No