Information card for entry 7235404

Structure parameters

• Common name: c2phemimetso4
• Formula: C84 H110 N6 O27 S3
• Calculated formula: C84 H104 N6 O27 S3
• 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: 12.72 ± 0.003 Å
• b: 39.701 ± 0.01 Å
• c: 16.861 ± 0.004 Å
• α: 90°
• β: 95.212 ± 0.004°
• γ: 90°
• Cell volume: 8480 ± 4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1209
• Residual factor for significantly intense reflections: 0.0728
• Weighted residual factors for significantly intense reflections: 0.1867
• Weighted residual factors for all reflections included in the refinement: 0.2195
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No