Information card for entry 4129943

Structure parameters

• Formula: C239.679 H282.716 N8 O13.68 Zn
• Calculated formula: C239.679 H282.716 N8 O13.679 Zn
• Title of publication: Polyyne Rotaxanes: Stabilization by Encapsulation.
• Authors of publication: Movsisyan, Levon D.; Franz, Michael; Hampel, Frank; Thompson, Amber L.; Tykwinski, Rik R.; Anderson, Harry L.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 4
• Pages of publication: 1366 - 1376
• a: 18.7759 ± 0.0005 Å
• b: 25.0785 ± 0.001 Å
• c: 27.0816 ± 0.001 Å
• α: 70.818 ± 0.003°
• β: 84.309 ± 0.003°
• γ: 89.279 ± 0.003°
• Cell volume: 11981.9 ± 0.8 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: 0.1663
• Residual factor for significantly intense reflections: 0.1309
• Weighted residual factors for all reflections: 0.4226
• Weighted residual factors for significantly intense reflections: 0.3444
• Weighted residual factors for all reflections included in the refinement: 0.4225
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0241
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No