Information card for entry 4102658

Structure parameters

• Formula: C60 H54 N8 O6
• Calculated formula: C60 H54 N8 O6
• SMILES: C1NC(=O)c2cccc(n2)C(=O)NCc2ccc(CNC(=O)c3cccc(n3)C(=O)NCc3ccc1cc3)cc2.C(CN(=CC=N(CC(c1ccccc1)c1ccccc1)=O)=O)(c1ccccc1)c1ccccc1
• Title of publication: Nitrone [2]Rotaxanes: Simultaneous Chemical Protection and Electrochemical Activation of a Functional Group
• Authors of publication: Daniel M. D'Souza; David A. Leigh; Loïc Mottier; Kathleen M. Mullen; Francesco Paolucci; Simon J. Teat; Songwei Zhang
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 9465 - 9470
• a: 14.547 ± 0.004 Å
• b: 11.196 ± 0.003 Å
• c: 16.222 ± 0.004 Å
• α: 90°
• β: 108.408 ± 0.004°
• γ: 90°
• Cell volume: 2506.9 ± 1.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1499
• Residual factor for significantly intense reflections: 0.1012
• Weighted residual factors for all reflections: 0.2693
• Weighted residual factors for significantly intense reflections: 0.2311
• Goodness-of-fit parameter for all reflections: 1.053
• Goodness-of-fit parameter for significantly intense reflections: 1.18
• Diffraction radiation wavelength: 0.6884 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No