Information card for entry 7220518

Structure parameters

• Common name: C-ethylpyrogallol[4]arene with pyronin Y
• Formula: C55 H65 Cl2 N2 O14
• Calculated formula: C55 H65 Cl2 N2 O14
• 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: 14.103 ± 0.002 Å
• b: 14.457 ± 0.002 Å
• c: 15.357 ± 0.003 Å
• α: 63.031 ± 0.002°
• β: 69.038 ± 0.002°
• γ: 84.764 ± 0.002°
• Cell volume: 2596.4 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1358
• Residual factor for significantly intense reflections: 0.0921
• Weighted residual factors for significantly intense reflections: 0.2178
• Weighted residual factors for all reflections included in the refinement: 0.2498
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No