Information card for entry 4132372

Structure parameters

• Formula: C46 H84 Cl N O10
• Calculated formula: C46 H84 Cl N O10
• SMILES: [Cl-].O1CCOCCOCCOCCOCCOCCOCCOCC1.[NH2+](Cc1cc(cc(c1)C(C)(C)C)C(C)(C)C)Cc1cc(cc(c1)C(C)(C)C)C(C)(C)C.O.O
• Title of publication: Spontaneous Assembly of Rotaxanes from a Primary Amine, Crown Ether and Electrophile.
• Authors of publication: Fielden, Stephen D. P.; Leigh, David A.; McTernan, Charlie T.; Pérez-Saavedra, Borja; Vitorica-Yrezabal, Iñigo J
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 19
• Pages of publication: 6049 - 6052
• a: 15.2276 ± 0.00014 Å
• b: 16.08441 ± 0.00015 Å
• c: 20.7588 ± 0.0002 Å
• α: 90°
• β: 106.576 ± 0.001°
• γ: 90°
• Cell volume: 4873.11 ± 0.08 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0555
• Residual factor for significantly intense reflections: 0.0545
• Weighted residual factors for significantly intense reflections: 0.1511
• Weighted residual factors for all reflections included in the refinement: 0.1521
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No