Information card for entry 4511632

Structure parameters

• Formula: C83 H106 Br2 N4 O27
• Calculated formula: C83 H102 Br2 N4 O27
• Title of publication: Solvent-Modulated Formation of “Pac-man” and Capsular Host‒Guest Bilayers from a Dicationic Ionic Liquid andC-Butylpyrogallol[4]arene
• Authors of publication: Fowler, Drew A.; Pfeiffer, Constance R.; Teat, Simon J.; Baker, Gary A.; Atwood, Jerry L.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 8
• Pages of publication: 4199
• a: 34.43 ± 0.003 Å
• b: 10.1777 ± 0.001 Å
• c: 22.398 ± 0.002 Å
• α: 90°
• β: 92.226 ± 0.002°
• γ: 90°
• Cell volume: 7842.7 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0703
• Residual factor for significantly intense reflections: 0.0584
• Weighted residual factors for significantly intense reflections: 0.1484
• Weighted residual factors for all reflections included in the refinement: 0.1567
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No