Information card for entry 4512987

Structure parameters

• Formula: C112.2 H140.2 N2 O39
• Calculated formula: C112.2 H139.2 N2 O39
• 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: 12.0728 ± 0.0002 Å
• b: 18.6413 ± 0.0003 Å
• c: 25.0793 ± 0.0004 Å
• α: 106.891 ± 0.001°
• β: 99.571 ± 0.001°
• γ: 99.528 ± 0.001°
• Cell volume: 5186.92 ± 0.15 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: 0.0804
• Residual factor for significantly intense reflections: 0.074
• Weighted residual factors for significantly intense reflections: 0.2179
• Weighted residual factors for all reflections included in the refinement: 0.2269
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No