Information card for entry 7220517

Structure parameters

• Common name: C-methylpyrogallol[4]arene with pyronin Y
• Formula: C50.35 H68.5 N1.5 O21.85
• Calculated formula: C50.25 H61.5 N1.5 O21.75
• Title of publication: Establishing trends based on solvent system changes in cocrystals containing pyrogallol[4]arenes and fluorescent probes rhodamine B and pyronin Y
• Authors of publication: Pfeiffer, Constance R.; Fowler, Drew A.; Atwood, Jerry L.
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 24
• Pages of publication: 4475
• a: 40.0943 ± 0.0008 Å
• b: 17.9485 ± 0.0004 Å
• c: 31.3076 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 22530 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 64
• Hermann-Mauguin space group symbol: C m c a
• Hall space group symbol: -C 2ac 2
• Residual factor for all reflections: 0.1373
• Residual factor for significantly intense reflections: 0.1235
• Weighted residual factors for significantly intense reflections: 0.4038
• Weighted residual factors for all reflections included in the refinement: 0.4302
• Goodness-of-fit parameter for all reflections included in the refinement: 2.039
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No