Information card for entry 4129944

Structure parameters

• Formula: C147 H194 Br4 Cl2 N2 O10
• Calculated formula: C147 H194 Br4 Cl2 N2 O10
• 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: 17.5489 ± 0.0004 Å
• b: 20.4355 ± 0.0006 Å
• c: 23.3976 ± 0.0007 Å
• α: 115.875 ± 0.003°
• β: 90.692 ± 0.002°
• γ: 104.88 ± 0.002°
• Cell volume: 7221.7 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1116
• Residual factor for significantly intense reflections: 0.0872
• Weighted residual factors for all reflections: 0.2938
• Weighted residual factors for significantly intense reflections: 0.254
• Weighted residual factors for all reflections included in the refinement: 0.2938
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9289
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No