Information card for entry 7019790

Structure parameters

• Formula: C54 H60 N16 O20 U3
• Calculated formula: C54 H60 N16 O20 U3
• SMILES: C[OH][U]123([n]4c(c5[n]1c(c1[n]2c(c2[n]3cccc2)ccc1)ccc5)nc1c(n4)C(CCC1(C)C)(C)C)(=O)=O.N1(=O)=[O][U]2(O1)(ON(=O)=[O]2)(ON(=O)=O)(ON(=O)=O)(=O)=O.C[OH][U]123([n]4c(c5[n]1c(c1[n]2c(c2[n]3cccc2)ccc1)ccc5)nc1c(n4)C(CCC1(C)C)(C)C)(=O)=O
• Title of publication: Complexation of lanthanides, actinides and transition metal cations with a 6-(1,2,4-triazin-3-yl)-2,2':6',2''-terpyridine ligand: implications for actinide(iii)/lanthanide(iii) partitioning.
• Authors of publication: Lewis, Frank W.; Harwood, Laurence M.; Hudson, Michael J.; Drew, Michael G. B.; Sypula, Michal; Modolo, Giuseppe; Whittaker, Daniel; Sharrad, Clint A.; Videva, Vladimira; Hubscher-Bruder, Véronique; Arnaud-Neu, Françoise
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 30
• Pages of publication: 9209 - 9219
• a: 11.1976 ± 0.0008 Å
• b: 11.547 ± 0.0008 Å
• c: 13.3767 ± 0.001 Å
• α: 113.486 ± 0.001°
• β: 99.15 ± 0.001°
• γ: 94.808 ± 0.001°
• Cell volume: 1545.29 ± 0.19 ų
• Cell temperature: 100.15 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0501
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.0863
• Weighted residual factors for all reflections included in the refinement: 0.0903
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No