Information card for entry 4512989

Structure parameters

• Common name: C-propylpyrogallol[4]arene with bromoanthracene
• Formula: C130 H146 Br3 O28
• Calculated formula: C130 H146 Br3 O28
• 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: 17.1188 ± 0.0009 Å
• b: 19.5418 ± 0.001 Å
• c: 20.4595 ± 0.0011 Å
• α: 103.841 ± 0.003°
• β: 95.487 ± 0.003°
• γ: 115.156 ± 0.002°
• Cell volume: 5861.8 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1563
• Residual factor for significantly intense reflections: 0.1253
• Weighted residual factors for significantly intense reflections: 0.3521
• Weighted residual factors for all reflections included in the refinement: 0.3727
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No