Information card for entry 1514952

Structure parameters

• Formula: C29 H44 F6 N O6 P
• Calculated formula: C29 H44 F6 N O6 P
• SMILES: O1CCOCCOCCOCCOCCOCC=CCC1.[NH2+](Cc1ccccc1)Cc1ccccc1.[P](F)(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: 13.7552 ± 0.0015 Å
• b: 13.8563 ± 0.0015 Å
• c: 16.5085 ± 0.0017 Å
• α: 90°
• β: 96.093 ± 0.003°
• γ: 90°
• Cell volume: 3128.7 ± 0.6 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: 0.0736
• Residual factor for significantly intense reflections: 0.0581
• Weighted residual factors for significantly intense reflections: 0.1395
• Weighted residual factors for all reflections included in the refinement: 0.1481
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No