Information card for entry 4037120

Structure parameters

• Formula: C22 H33 I N2 O
• Calculated formula: C22 H33 I N2 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: 11.5996 ± 0.0002 Å
• b: 17.8298 ± 0.0003 Å
• c: 10.5067 ± 0.0002 Å
• α: 90°
• β: 90.025 ± 0.002°
• γ: 90°
• Cell volume: 2172.98 ± 0.07 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• 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: 0.0179
• Residual factor for significantly intense reflections: 0.017
• Weighted residual factors for significantly intense reflections: 0.0439
• Weighted residual factors for all reflections included in the refinement: 0.0441
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No