Information card for entry 7220511

Structure parameters

• Common name: C-methyl-pryogallol[4]arene with rhodamine B
• Formula: C65 H82 N2 O20
• Calculated formula: C65 H82 N2 O20
• SMILES: Oc1c(O)c(O)c2cc1C(c1cc(C(c3cc(c(O)c(O)c3O)C(c3c(O)c(O)c(O)c(c3)C2C)C)C)c(O)c(O)c1O)C.O1c2c([C+](c3c1cc(N(CC)CC)cc3)c1c(C(=O)[O-])cccc1)ccc(c2)N(CC)CC.OC.OC.OC.OC.OC
• Title of publication: Establishing trends based on solvent system changes in cocrystals containing pyrogallol[4]arenes and fluorescent probes rhodamine B and pyronin Y
• Authors of publication: Pfeiffer, Constance R.; Fowler, Drew A.; Atwood, Jerry L.
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 24
• Pages of publication: 4475
• a: 12.499 ± 0.003 Å
• b: 15.4 ± 0.004 Å
• c: 17.164 ± 0.004 Å
• α: 79.589 ± 0.003°
• β: 74.873 ± 0.003°
• γ: 81.892 ± 0.003°
• Cell volume: 3121.4 ± 1.3 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: 0.0938
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.1128
• Weighted residual factors for all reflections included in the refinement: 0.1326
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No