Information card for entry 4128412

Structure parameters

• Formula: C23 H35.5 Br N3 O3.75
• Calculated formula: C23 H35.5 Br N3 O3.75
• Title of publication: Triangular Regulation of Cucurbit[8]uril 1:1 Complexes.
• Authors of publication: Combes, Sébastien; Tran, Khoa Truong; Ayhan, Mehmet Menaf; Karoui, Hakim; Rockenbauer, Antal; Tonetto, Alain; Monnier, Valérie; Charles, Laurence; Rosas, Roselyne; Viel, Stéphane; Siri, Didier; Tordo, Paul; Clair, Sylvain; Wang, Ruibing; Bardelang, David; Ouari, Olivier
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 14
• Pages of publication: 5897 - 5907
• a: 6.606 ± 0.0001 Å
• b: 12.0607 ± 0.0002 Å
• c: 31.8122 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2534.57 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0842
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.1176
• Weighted residual factors for all reflections included in the refinement: 0.1481
• Goodness-of-fit parameter for all reflections included in the refinement: 1.154
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No