Information card for entry 4021512

Structure parameters

• Formula: C60 H72 F18 N9 O5 P3
• Calculated formula: C60 H72 F18 N9 O5 P3
• SMILES: [P](F)(F)(F)(F)(F)[F-].CCc1c(c(c(c(c1C[n+]1cccc(NC(=O)Nc2ccc(cc2)C)c1)CC)C[n+]1cc(ccc1)NC(=O)Nc1ccc(C)cc1)CC)C[n+]1cccc(NC(=O)Nc2ccc(cc2)C)c1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].O=C(C)C.O=C(C)C
• Title of publication: A Conformationally Flexible, Urea-Based Tripodal Anion Receptor: Solid-State, Solution, and Theoretical Studies
• Authors of publication: David R. Turner; Martin J. Paterson; Jonathan W. Steed
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 1598 - 1608
• a: 11.8906 ± 0.0007 Å
• b: 12.2442 ± 0.0008 Å
• c: 13.4875 ± 0.0007 Å
• α: 101.325 ± 0.004°
• β: 96.59 ± 0.004°
• γ: 117.117 ± 0.003°
• Cell volume: 1666.17 ± 0.17 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0804
• Residual factor for significantly intense reflections: 0.0633
• Weighted residual factors for significantly intense reflections: 0.1342
• Weighted residual factors for all reflections included in the refinement: 0.1438
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No