Information card for entry 4106525

Structure parameters

• Formula: C60 H56 Cl6 N6 O6 P2
• Calculated formula: C60 H56 Cl6 N6 O6 P2
• SMILES: C1NC(=O)c2cc(ccc2)C(=O)NCc2ccc(CNC(=O)c3cc(ccc3)C(=O)NCc3ccc1cc3)cc2.c1cc(P(=O)(c2ccccc2)NCCNP(=O)(c2ccccc2)c2ccccc2)ccc1.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• 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: 10.159 ± 0.002 Å
• b: 12.609 ± 0.005 Å
• c: 13.2847 ± 0.0017 Å
• α: 75.17 ± 0.04°
• β: 65.18 ± 0.05°
• γ: 79.37 ± 0.05°
• Cell volume: 1487.3 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.2632
• Residual factor for significantly intense reflections: 0.2367
• Weighted residual factors for significantly intense reflections: 0.5928
• Weighted residual factors for all reflections included in the refinement: 0.6115
• Goodness-of-fit parameter for all reflections included in the refinement: 2.464
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No