Information card for entry 4106523

Structure parameters

• Formula: C62.5 H63 Cl N6 O9 P S
• Calculated formula: C62.5 H57 Cl N6 O9 P S
• 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: 11.2904 ± 0.0009 Å
• b: 17.0438 ± 0.0014 Å
• c: 19.3603 ± 0.0016 Å
• α: 99.939 ± 0.001°
• β: 99.152 ± 0.001°
• γ: 108.496 ± 0.001°
• Cell volume: 3387.7 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2339
• Residual factor for significantly intense reflections: 0.124
• Weighted residual factors for significantly intense reflections: 0.3312
• Weighted residual factors for all reflections included in the refinement: 0.3892
• Goodness-of-fit parameter for all reflections included in the refinement: 1.131
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No