Information card for entry 4512992

Structure parameters

• Common name: C-methylpyrogallol[4]arene with anthraldehyde
• Formula: C56 H68 O17
• Calculated formula: C56 H66 O17
• 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: 12.5813 ± 0.0002 Å
• b: 14.3539 ± 0.0002 Å
• c: 27.3466 ± 0.0004 Å
• α: 90°
• β: 90.797 ± 0.001°
• γ: 90°
• Cell volume: 4938.06 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0778
• Residual factor for significantly intense reflections: 0.0756
• Weighted residual factors for significantly intense reflections: 0.2209
• Weighted residual factors for all reflections included in the refinement: 0.2229
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No