Information card for entry 7119939

Structure parameters

• Common name: dipyrihexaphyrin uranyl
• Chemical name: dipyriamethyrin uranyl complex
• Formula: C56 H46 F10 N6 O2 U
• Calculated formula: C56 H46 F10 N6 O2 U
• SMILES: c12c(c(c(C(=c3c(c(c4[n]3[U]3567([n]8c4cccc8c4c(c(c(C(=c8c(c(c([n]38)c3[n]5c2ccc3)CC)CC)c2c(F)c(F)c(F)c(F)c2F)n46)CC)CC)(=O)=O)CC)CC)c2c(F)c(c(F)c(F)c2F)F)n17)CC)CC
• Title of publication: Synthesis and characterization of a dipyriamethyrin-uranyl complex.
• Authors of publication: Brewster, James T.; He, Qing; Anguera, Gonzalo; Moore, Matthew D.; Ke, Xian-Sheng; Lynch, Vincent M.; Sessler, Jonathan L.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2017
• Journal volume: 53
• Journal issue: 36
• Pages of publication: 4981 - 4984
• a: 14.8944 ± 0.0004 Å
• b: 9.8978 ± 0.0003 Å
• c: 32.5727 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4801.9 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.047
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0883
• Weighted residual factors for all reflections included in the refinement: 0.0947
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No