Information card for entry 4339312

Structure parameters

• Common name: Compoun 12b
• Formula: C95 H122 N3 O10 P3
• Calculated formula: C94 H118 N3 O9 P3
• SMILES: O=P(CC(=O)NCCCOc1c(C(c2c(c(C(C)(C)C)cc(C(C)(C)C)c2)OCCCNC(=O)CP(=O)(c2ccccc2)c2ccccc2)c2c(c(C(C)(C)C)cc(C(C)(C)C)c2)OCCCNC(=O)CP(=O)(c2ccccc2)c2ccccc2)cc(cc1C(C)(C)C)C(C)(C)C)(c1ccccc1)c1ccccc1
• Title of publication: CMPO-functionalized C3-symmetric tripodal ligands in liquid/liquid extractions: efficient, selective recognition of Pu(IV) with low affinity for 3+ metal ions.
• Authors of publication: Matloka, Kornelia; Sah, Ajay K.; Peters, Matthew W.; Srinivasan, Priya; Gelis, Artem V.; Regalbuto, Monica; Scott, Michael J.
• Journal of publication: Inorganic chemistry
• Year of publication: 2007
• Journal volume: 46
• Journal issue: 25
• Pages of publication: 10549 - 10563
• a: 18.674 ± 0.002 Å
• b: 18.674 ± 0.002 Å
• c: 43.801 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 13228 ± 2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.1028
• Residual factor for significantly intense reflections: 0.0816
• Weighted residual factors for significantly intense reflections: 0.1879
• Weighted residual factors for all reflections included in the refinement: 0.198
• Goodness-of-fit parameter for all reflections included in the refinement: 1.14
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No