Information card for entry 7220514

Structure parameters

• Common name: C-propylpyrogallol[4]arene with rhodamine B
• Formula: C71 H90.25 N2 O18.5
• Calculated formula: C71 H86.25 N2 O18.5
• 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: 33.748 ± 0.004 Å
• b: 12.5218 ± 0.0013 Å
• c: 31.831 ± 0.003 Å
• α: 90°
• β: 102.816 ± 0.001°
• γ: 90°
• Cell volume: 13116 ± 2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.0805
• Residual factor for significantly intense reflections: 0.0578
• Weighted residual factors for significantly intense reflections: 0.1577
• Weighted residual factors for all reflections included in the refinement: 0.1742
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No