Information card for entry 4512985

Structure parameters

• Common name: C-propylpyrogallol[4]arene with acridine
• Formula: C57 H63 N3 O12
• Calculated formula: C57 H63 N3 O12
• SMILES: Oc1c2cc(c(O)c1O)C(c1cc(c(O)c(O)c1O)C(c1cc(c(O)c(O)c1O)C(c1cc(c(O)c(O)c1O)C2CCC)CCC)CCC)CCC.n1c2ccccc2cc2ccccc12.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: 12.376 ± 0.003 Å
• b: 12.39 ± 0.003 Å
• c: 19.456 ± 0.005 Å
• α: 72.87 ± 0.003°
• β: 84.455 ± 0.003°
• γ: 60.803 ± 0.003°
• Cell volume: 2484.8 ± 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: 0.0859
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.1406
• Weighted residual factors for all reflections included in the refinement: 0.1598
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No