Information card for entry 1554860

Structure parameters

• Formula: C60 H78 Cl6 N10 O10
• Calculated formula: C60 H78 Cl6 N10 O10
• SMILES: O=n1cc(cc(c1)C(=O)NCCC)C(=O)NCCC.c12ccc(cc2)CNCCN2CCNCc3ccc(OCC(NCc4c(C)c(CNC(=O)COc5ccc(cc5)CNCC2)c(C)c(CNC(=O)CO1)c4C)=O)cc3.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.O
• Title of publication: [2]Pseudorotaxane composed of heteroditopic macrobicycle and pyridine N-oxide based axle: recognition site dependent axle orientation.
• Authors of publication: Saha, Subrata; Santra, Saikat; Ghosh, Pradyut
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 8
• Pages of publication: 1854 - 1857
• a: 22.9779 ± 0.0017 Å
• b: 30.564 ± 0.002 Å
• c: 22.926 ± 0.002 Å
• α: 90°
• β: 114.207 ± 0.0019°
• γ: 90°
• Cell volume: 14685.1 ± 1.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.189
• Residual factor for significantly intense reflections: 0.1709
• Weighted residual factors for significantly intense reflections: 0.4969
• Weighted residual factors for all reflections included in the refinement: 0.5109
• Goodness-of-fit parameter for all reflections included in the refinement: 2.263
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No