Information card for entry 1554858

Structure parameters

• Formula: C60 H85 I3 N10 O12
• Calculated formula: C60 H85 I3 N10 O12
• SMILES: [I-].[I-].[I-].C1c2c(c3c(c(c2C)CNC(=O)COc2ccc(C[NH2+]CCN(CC[NH2+]Cc4ccc(cc4)OCC(=O)NC3)CC[NH2+]Cc3ccc(cc3)OCC(=O)N1)cc2)C)C.c1c(cc(C(=O)NCCC)cn1=O)C(=O)NCCC.OC.O.OC
• 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: 14.2686 ± 0.0006 Å
• b: 14.6629 ± 0.0006 Å
• c: 17.0163 ± 0.0007 Å
• α: 80.443 ± 0.001°
• β: 70.781 ± 0.001°
• γ: 82.037 ± 0.001°
• Cell volume: 3301.6 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.0348
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for significantly intense reflections: 0.0924
• Weighted residual factors for all reflections included in the refinement: 0.1039
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No