Information card for entry 7108185

Structure parameters

• Formula: C72 H90 Cl N9 O16.5
• Calculated formula: C72 H90 Cl N9 O16.5
• Title of publication: A catenane host system containing integrated triazole C-H hydrogen bond donors for anion recognition
• Authors of publication: and; Nicholas G. White; Paul D. Beer
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 8499
• a: 11.4693 ± 0.0003 Å
• b: 16.2473 ± 0.0005 Å
• c: 20.3444 ± 0.0008 Å
• α: 97.255 ± 0.003°
• β: 105.022 ± 0.003°
• γ: 99.338 ± 0.002°
• Cell volume: 3556.2 ± 0.2 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0888
• Residual factor for significantly intense reflections: 0.076
• Weighted residual factors for all reflections: 0.2234
• Weighted residual factors for significantly intense reflections: 0.2071
• Weighted residual factors for all reflections included in the refinement: 0.2233
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9666
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No