Information card for entry 7220513

Structure parameters

• Common name: C-ethylpyrogallol[4]arene with rhodamine B
• Formula: C68 H86 N2 O19
• Calculated formula: C68 H82 N2 O19
• 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: 12.4659 ± 0.0007 Å
• b: 15.6276 ± 0.0008 Å
• c: 17.6068 ± 0.0009 Å
• α: 69.247 ± 0.002°
• β: 75.581 ± 0.003°
• γ: 78.539 ± 0.003°
• Cell volume: 3083.2 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0665
• Residual factor for significantly intense reflections: 0.0581
• Weighted residual factors for significantly intense reflections: 0.1597
• Weighted residual factors for all reflections included in the refinement: 0.1697
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No