Information card for entry 4511633

Structure parameters

• Formula: C99 H144 Br2 N4 O31
• Calculated formula: C99 H130 Br2 N4 O31
• 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: 44.5094 ± 0.0015 Å
• b: 12.9169 ± 0.0004 Å
• c: 17.9977 ± 0.0006 Å
• α: 90°
• β: 108.483 ± 0.002°
• γ: 90°
• Cell volume: 9813.6 ± 0.6 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: 0.1061
• Residual factor for significantly intense reflections: 0.0884
• Weighted residual factors for significantly intense reflections: 0.2436
• Weighted residual factors for all reflections included in the refinement: 0.2636
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No