Information card for entry 4129940

Structure parameters

• Formula: C238 H294 N2 O4
• Calculated formula: C238 H294 N2 O4
• 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: 21.88 ± 0.018 Å
• b: 23.986 ± 0.019 Å
• c: 24.4 ± 0.02 Å
• α: 85.13 ± 0.04°
• β: 80.6 ± 0.03°
• γ: 63.907 ± 0.019°
• Cell volume: 11345 ± 16 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1943
• Residual factor for significantly intense reflections: 0.1465
• Weighted residual factors for all reflections: 0.4265
• Weighted residual factors for significantly intense reflections: 0.3742
• Weighted residual factors for all reflections included in the refinement: 0.4265
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1297
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No