Information card for entry 7235409

Structure parameters

• Common name: pgc4emimace
• Formula: C50 H72 N2 O18 S
• Calculated formula: C50 H72 N2 O18 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: 21.075 ± 0.009 Å
• b: 12.796 ± 0.006 Å
• c: 18.229 ± 0.008 Å
• α: 90°
• β: 96.533 ± 0.006°
• γ: 90°
• Cell volume: 4884 ± 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2169
• Residual factor for significantly intense reflections: 0.0934
• Weighted residual factors for significantly intense reflections: 0.2099
• Weighted residual factors for all reflections included in the refinement: 0.2636
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7235408
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No