Information card for entry 7043716

Structure parameters

• Formula: C80 H100 Cl4 N14 O29 Zn2
• Calculated formula: C80 H90 Cl4 N14 O29 Zn2
• Title of publication: Syntheses of metallo-pseudorotaxanes, rotaxane and post-synthetically functionalized rotaxane: a comprehensive spectroscopic study and dynamic properties
• Authors of publication: Ghosh, Pradyut; Santra, Saikat; Bej, Somnath; Nandi, Mandira; Mondal, Partha
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 18.714 ± 0.005 Å
• b: 12.905 ± 0.005 Å
• c: 20.081 ± 0.005 Å
• α: 90°
• β: 108.561 ± 0.005°
• γ: 90°
• Cell volume: 4597 ± 2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0878
• Residual factor for significantly intense reflections: 0.0648
• Weighted residual factors for significantly intense reflections: 0.1902
• Weighted residual factors for all reflections included in the refinement: 0.2086
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No