Information card for entry 7043717

Structure parameters

• Formula: C48 H63 Cl2 Cu N9 O16
• Calculated formula: C48 H63 Cl2 Cu N9 O16
• 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: 11.4266 ± 0.0013 Å
• b: 13.2646 ± 0.0015 Å
• c: 18.043 ± 0.002 Å
• α: 95.793 ± 0.003°
• β: 100.492 ± 0.003°
• γ: 100.063 ± 0.003°
• Cell volume: 2622.7 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0868
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.1379
• Weighted residual factors for all reflections included in the refinement: 0.1579
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No