Information card for entry 7152821

Structure parameters

• Formula: C116 H129 Cl N10 O10
• Calculated formula: C116 H129 Cl N10 O10
• Title of publication: A rotaxane host system containing integrated triazole C-H hydrogen bond donors for anion recognition.
• Authors of publication: White, Nicholas G.; Beer, Paul D.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2013
• Journal volume: 11
• Journal issue: 8
• Pages of publication: 1326 - 1333
• a: 11.7586 ± 0.0005 Å
• b: 23.4082 ± 0.0013 Å
• c: 23.5471 ± 0.0012 Å
• α: 93.401 ± 0.004°
• β: 98.295 ± 0.004°
• γ: 92.975 ± 0.004°
• Cell volume: 6390.2 ± 0.6 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.1102
• Residual factor for significantly intense reflections: 0.08
• Weighted residual factors for all reflections: 0.264
• Weighted residual factors for significantly intense reflections: 0.1947
• Weighted residual factors for all reflections included in the refinement: 0.264
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0041
• Diffraction radiation wavelength: 1.1949 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No