Information card for entry 4135335

Structure parameters

• Formula: C55 H82 Cl8 N4 O17
• Calculated formula: C55 H82 Cl8 N4 O17
• SMILES: ClCCl.ClCCl.O(c1cc2Cc3c4OCC(=O)NCC[NH2+]CC[NH2+]CCNC(=O)COc(c(Cc5c(OC)cc(Cc6c(OC)cc(Cc7c(OC)cc(Cc1cc2OC)c(OC)c7)c(OC)c6)c(OC)c5)c4)c3)C.[Cl-].[Cl-].[Cl-].[OH3+].O.[Cl-].O.O.[OH3+]
• Title of publication: Acid/Base-Tunable Unimolecular Chirality Switching of a Pillar[5]azacrown <i>Pseudo</i>[1]Catenane.
• Authors of publication: Liang, Haozhong; Hua, Bin; Xu, Fan; Gan, Li-She; Shao, Li; Huang, Feihe
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• Journal volume: 142
• Journal issue: 46
• Pages of publication: 19772 - 19778
• a: 11.1358 ± 0.0019 Å
• b: 11.707 ± 0.0019 Å
• c: 27.45 ± 0.005 Å
• α: 80.177 ± 0.005°
• β: 82.927 ± 0.006°
• γ: 70.428 ± 0.005°
• Cell volume: 3314 ± 1 ų
• Cell temperature: 170 K
• Ambient diffraction temperature: 170 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1333
• Residual factor for significantly intense reflections: 0.0871
• Weighted residual factors for significantly intense reflections: 0.2195
• Weighted residual factors for all reflections included in the refinement: 0.2486
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No