Information card for entry 4106522

Structure parameters

• Formula: C63 H61 Cl2 N6 O9 P
• Calculated formula: C63 H57 Cl2 N6 O9 P
• 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: 11.195 ± 0.003 Å
• b: 16.747 ± 0.004 Å
• c: 16.954 ± 0.003 Å
• α: 66.344 ± 0.014°
• β: 83.747 ± 0.019°
• γ: 84.97 ± 0.02°
• Cell volume: 2890.8 ± 1.2 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2643
• Residual factor for significantly intense reflections: 0.1684
• Weighted residual factors for significantly intense reflections: 0.4024
• Weighted residual factors for all reflections included in the refinement: 0.4691
• Goodness-of-fit parameter for all reflections included in the refinement: 1.231
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No