Information card for entry 4512982

Structure parameters

• Common name: C-propyl-pyrogallol[4]arene with anthracene
• Formula: C58 H64 N2 O12
• Calculated formula: C58 H64 N2 O12
• SMILES: Oc1c2cc(C(c3c(O)c(O)c(O)c(C(c4cc(C(c5cc(c(O)c(O)c5O)C2CCC)CCC)c(O)c(O)c4O)CCC)c3)CCC)c(O)c1O.c12cc3c(cc1cccc2)cccc3.N#CC.N#CC
• 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: 12.367 ± 0.003 Å
• b: 12.398 ± 0.003 Å
• c: 19.467 ± 0.005 Å
• α: 73.74 ± 0.003°
• β: 85.023 ± 0.003°
• γ: 60.828 ± 0.003°
• Cell volume: 2497.6 ± 1.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0881
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.13
• Weighted residual factors for all reflections included in the refinement: 0.1476
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No