Information card for entry 4117345

Structure parameters

• Formula: C95 H115 Cl3 F12 N8 O19 P2
• Calculated formula: C95 H115 Cl3 F12 N8 O19 P2
• Title of publication: Chelate Cooperativity and Spacer Length Effects on the Assembly Thermodynamics and Kinetics of Divalent Pseudorotaxanes
• Authors of publication: Wei Jiang; Karol Nowosinski; Nora L. Löw; Egor V. Dzyuba; Fabian Klautzsch; Andreas Schäfer; Juhani Huuskonen; Kari Rissanen; Christoph A. Schalley
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 1860 - 1868
• a: 14.484 ± 0.003 Å
• b: 32.495 ± 0.007 Å
• c: 22.293 ± 0.005 Å
• α: 90°
• β: 99.43 ± 0.03°
• γ: 90°
• Cell volume: 10351 ± 4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1933
• Residual factor for significantly intense reflections: 0.1132
• Weighted residual factors for significantly intense reflections: 0.3079
• Weighted residual factors for all reflections included in the refinement: 0.3648
• Goodness-of-fit parameter for all reflections included in the refinement: 1.149
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No