Information card for entry 4512988

Structure parameters

• Common name: C-ethylpyrogallol[4]arene with bromoanthracene
• Formula: C60 H63.5 Br1.5 O14 S
• Calculated formula: C60 H63.5 Br1.5 O14 S
• Title of publication: Investigating Properties and Trends of Cocrystals Composed of Pyrogallol[4]arenes and Anthracene-Based Fluorescent Probes
• Authors of publication: Pfeiffer, Constance R.; Atwood, Stuart G.; Samadello, Luca; Atwood, Jerry L.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• Journal volume: 15
• Journal issue: 6
• Pages of publication: 2958
• a: 12.1097 ± 0.0007 Å
• b: 12.1744 ± 0.0007 Å
• c: 20.6809 ± 0.0015 Å
• α: 79.141 ± 0.002°
• β: 75.948 ± 0.003°
• γ: 63.826 ± 0.002°
• Cell volume: 2642.8 ± 0.3 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: 0.1211
• Residual factor for significantly intense reflections: 0.0836
• Weighted residual factors for significantly intense reflections: 0.2048
• Weighted residual factors for all reflections included in the refinement: 0.2324
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No