Information card for entry 4037121

Structure parameters

• Formula: C23 H36 N2 O4 S
• Calculated formula: C23 H36 N2 O4 S
• SMILES: S(=O)(=O)([O-])C.n1(CC23CC4CC(CC(C2)C4)C3)c[n+](CCCC)c2c1cccc2.O
• Title of publication: Cooperative Binding of Cucurbit[n]urils and β-Cyclodextrin to Heteroditopic Imidazolium-Based Guests.
• Authors of publication: Branná, Petra; Černochová, Jarmila; Rouchal, Michal; Kulhánek, Petr; Babinský, Martin; Marek, Radek; Nečas, Marek; Kuřitka, Ivo; Vícha, Robert
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 20
• Pages of publication: 9595 - 9604
• a: 27.482 ± 0.002 Å
• b: 10.0377 ± 0.0005 Å
• c: 20.0803 ± 0.0015 Å
• α: 90°
• β: 124.255 ± 0.011°
• γ: 90°
• Cell volume: 4578.4 ± 0.8 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0584
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0921
• Weighted residual factors for all reflections included in the refinement: 0.0956
• Goodness-of-fit parameter for all reflections included in the refinement: 0.972
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No