Information card for entry 7152820

Structure parameters

• Formula: C121 H144.4 Cl2 F6 N9 O10.7 P
• Calculated formula: C121 H144.4 Cl2 F6 N9 O10.7 P
• 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: 19.4982 ± 0.0004 Å
• b: 13.338 ± 0.0003 Å
• c: 43.2785 ± 0.0011 Å
• α: 90°
• β: 95.832 ± 0.002°
• γ: 90°
• Cell volume: 11197.1 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.1293
• Residual factor for significantly intense reflections: 0.1264
• Weighted residual factors for all reflections: 0.2919
• Weighted residual factors for significantly intense reflections: 0.2908
• Weighted residual factors for all reflections included in the refinement: 0.2919
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0601
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No