Information card for entry 4129939

Structure parameters

• Formula: C136 H152 N2 O3
• Calculated formula: C136 H152 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: 14.4432 ± 0.0002 Å
• b: 15.6903 ± 0.0003 Å
• c: 51.638 ± 0.0009 Å
• α: 90°
• β: 93.5137 ± 0.0016°
• γ: 90°
• Cell volume: 11680.1 ± 0.3 ų
• Cell temperature: 173 ± 0.1 K
• Ambient diffraction temperature: 173 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0764
• Residual factor for significantly intense reflections: 0.0647
• Weighted residual factors for significantly intense reflections: 0.1611
• Weighted residual factors for all reflections included in the refinement: 0.1735
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No