Information card for entry 7235406

Structure parameters

• Common name: 3DFMJ12
• Formula: C87 H122 N4 O36 S
• Calculated formula: C87 H108 N4 O36 S
• Title of publication: Illuminating host‒guest cocrystallization between pyrogallol[4]arenes and the ionic liquid 1-ethyl-3-methylimidazolium ethylsulfate
• Authors of publication: Fowler, Drew A.; Pfeiffer, Constance R.; Teat, Simon J.; Beavers, Christine M.; Baker, Gary A.; Atwood, Jerry L.
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 27
• Pages of publication: 6010
• a: 19.3218 ± 0.0016 Å
• b: 14.7252 ± 0.0012 Å
• c: 32.896 ± 0.003 Å
• α: 90°
• β: 104.855 ± 0.002°
• γ: 90°
• Cell volume: 9046.7 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0962
• Residual factor for significantly intense reflections: 0.0766
• Weighted residual factors for significantly intense reflections: 0.2043
• Weighted residual factors for all reflections included in the refinement: 0.2276
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No