Information card for entry 4106526

Structure parameters

• Formula: C59 H59 N5 O8 P2
• Calculated formula: C59 H59 N5 O8 P2
• Title of publication: Phosphorus-Based Functional Groups as Hydrogen Bonding Templates for Rotaxane Formation
• Authors of publication: Rehan Ahmed; Andrea Altieri; Daniel M. D'Souza; David A. Leigh; Kathleen M. Mullen; Marcus Papmeyer; Alexandra M. Z. Slawin; Jenny K. Y. Wong; J. Derek Woollins
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 12304 - 12310
• a: 13.3677 ± 0.0017 Å
• b: 11.6746 ± 0.0015 Å
• c: 17.642 ± 0.002 Å
• α: 90°
• β: 100.17°
• γ: 90°
• Cell volume: 2710 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.2006
• Residual factor for significantly intense reflections: 0.078
• Weighted residual factors for significantly intense reflections: 0.1529
• Weighted residual factors for all reflections included in the refinement: 0.2068
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No