Information card for entry 4129942

Structure parameters

• Formula: C155.53 H189.06 Cl1.06 N6 O7 Si Zn
• Calculated formula: C155.531 H189.062 Cl1.062 N6 O7 Si 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: 25.4049 ± 0.0002 Å
• b: 19.0336 ± 0.0002 Å
• c: 31.4863 ± 0.0002 Å
• α: 90°
• β: 90.6358 ± 0.0006°
• γ: 90°
• Cell volume: 15224.2 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• 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: 0.1478
• Residual factor for significantly intense reflections: 0.1239
• Weighted residual factors for all reflections: 0.416
• Weighted residual factors for significantly intense reflections: 0.3766
• Weighted residual factors for all reflections included in the refinement: 0.414
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0368
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No