Information card for entry 1514953

Structure parameters

• Formula: C30 H46 F6 N O6 P
• Calculated formula: C30 H46 F6 N O6 P
• SMILES: C1COCCOCCOCC/C=C/CCOCCOCCO1.c1ccc(cc1)C[NH2+]Cc1ccccc1.[F-][P](F)(F)(F)(F)F
• Title of publication: Formation of [2]rotaxanes by encircling [20], [21] and [22]crown ethers onto the dibenzylammonium dumbbell
• Authors of publication: Dasgupta, Suvankar; Wu, Jishan
• Journal of publication: Chemical Science
• Year of publication: 2012
• Journal volume: 3
• Journal issue: 2
• Pages of publication: 425
• a: 8.538 ± 0.005 Å
• b: 33.09 ± 0.02 Å
• c: 11.751 ± 0.007 Å
• α: 90°
• β: 97.9 ± 0.02°
• γ: 90°
• Cell volume: 3288 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.121
• Residual factor for significantly intense reflections: 0.0754
• Weighted residual factors for significantly intense reflections: 0.1873
• Weighted residual factors for all reflections included in the refinement: 0.2115
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No