Information card for entry 4129938

Structure parameters

• Formula: C133 H164 N2 O3
• Calculated formula: C133 H164 N2 O3
• 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: 15.838 ± 0.0003 Å
• b: 18.8583 ± 0.0005 Å
• c: 22.3857 ± 0.0005 Å
• α: 100.076 ± 0.002°
• β: 100.244 ± 0.0019°
• γ: 103.903 ± 0.002°
• Cell volume: 6218.7 ± 0.3 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: 0.1356
• Residual factor for significantly intense reflections: 0.12
• Weighted residual factors for all reflections: 0.2457
• Weighted residual factors for significantly intense reflections: 0.2296
• Weighted residual factors for all reflections included in the refinement: 0.2455
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0257
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No