Information card for entry 4512986

Structure parameters

• Common name: C-propylpyrogallol[4]arene with acridine
• Formula: C62 H81 N O15
• Calculated formula: C62 H81 N O15
• SMILES: Oc1c2cc(C(c3cc(C(c4c(O)c(O)c(O)c(C(c5cc(c(O)c(O)c5O)C2CCC)CCC)c4)CCC)c(O)c(O)c3O)CCC)c(O)c1O.OC(C)C.n1c2ccccc2cc2c1cccc2.OC(C)C.OC(C)C
• 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: 12.5557 ± 0.0009 Å
• b: 15.1406 ± 0.0011 Å
• c: 16.5885 ± 0.0012 Å
• α: 75.979 ± 0.001°
• β: 73.215 ± 0.001°
• γ: 89.712 ± 0.001°
• Cell volume: 2922 ± 0.4 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: 0.0844
• Residual factor for significantly intense reflections: 0.0581
• Weighted residual factors for significantly intense reflections: 0.1482
• Weighted residual factors for all reflections included in the refinement: 0.1652
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No