Information card for entry 4124195

Structure parameters

• Formula: C80 H50 N6 O24
• Calculated formula: C80 H50 N6 O24
• SMILES: O1CCOc2ccccc2OCCOCCOCCOc2c(nc3cc4C5c6cc7nc8OCCOCCOCCOc9ccccc9OCCOCCOCCOc8nc7cc6C(c6c5cc5c(c6)nc6c(n5)OCCOCCOCCOc5c(OCCOCCOCCO6)cccc5)c4cc3n2)OCCOCC1
• Title of publication: Stepwise Motion in a Multivalent [2](3)Catenane.
• Authors of publication: Meng, Zheng; Han, Ying; Wang, Li-Na; Xiang, Jun-Feng; He, Sheng-Gui; Chen, Chuan-Feng
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 30
• Pages of publication: 9739 - 9745
• a: 16.51 ± 0.004 Å
• b: 16.51 ± 0.004 Å
• c: 16.634 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3926.6 ± 1.6 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 4
• Space group number: 176
• Hermann-Mauguin space group symbol: P 63/m
• Hall space group symbol: -P 6c
• Residual factor for all reflections: 0.1359
• Residual factor for significantly intense reflections: 0.1328
• Weighted residual factors for significantly intense reflections: 0.3589
• Weighted residual factors for all reflections included in the refinement: 0.3617
• Goodness-of-fit parameter for all reflections included in the refinement: 1.198
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No