Information card for entry 4512998

Structure parameters

• Formula: C59 H74 O20
• Calculated formula: C59 H74 O20
• SMILES: Oc1c2C(CCCO)c3cc(C(c4c(O)c(O)c(O)c(C(CCCO)c5cc(C(c(c(O)c1O)c2)CCCO)c(O)c(O)c5O)c4)CCCO)c(O)c(O)c3O.c1c2c(c(c3c1cccc3)COC)cccc2.OC.OC.OC
• 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: 10.358 ± 0.004 Å
• b: 23.029 ± 0.009 Å
• c: 23.208 ± 0.009 Å
• α: 90°
• β: 94.531 ± 0.005°
• γ: 90°
• Cell volume: 5519 ± 4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1777
• Residual factor for significantly intense reflections: 0.0704
• Weighted residual factors for significantly intense reflections: 0.1551
• Weighted residual factors for all reflections included in the refinement: 0.206
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No