Information card for entry 4102659

Structure parameters

• Formula: C66 H72 N10 O10
• Calculated formula: C66 H68 N10 O8
• SMILES: c1(ccccc1)C(c1ccccc1)CN(=CC=N(CC(c1ccccc1)c1ccccc1)=O)=O.C1NC(=O)c2cncc(c2)C(=O)NCc2ccc(CNC(=O)c3cncc(c3)C(=O)NCc3ccc1cc3)cc2.O=CN(C)C.C(=O)N(C)C
• 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: 15.331 ± 0.002 Å
• b: 11.1669 ± 0.0014 Å
• c: 18.44 ± 0.002 Å
• α: 90°
• β: 110.639 ± 0.002°
• γ: 90°
• Cell volume: 2954.3 ± 0.6 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.2759
• Residual factor for significantly intense reflections: 0.0971
• Weighted residual factors for significantly intense reflections: 0.1735
• Weighted residual factors for all reflections included in the refinement: 0.2495
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No