Information card for entry 7043571

Structure parameters

• Formula: C42 H56 N17 O10 Sm
• Calculated formula: C42 H56 N17 O10 Sm
• SMILES: [Sm]12345([O]=N(O1)=O)(ON(=[O]2)=O)([O]=N(O3)=O)([OH2])[n]1c(cc(cc1c1n5nnn1)C(C)(C)C)c1[n]4ccc(c1)C(C)(C)C.n1c(cc(cc1c1[nH]nnn1)C(C)(C)C)c1[nH+]ccc(c1)C(C)(C)C.N#CC.N#CC
• Title of publication: 4,4'-Di-tert-butyl-6-(1H-tetrazol-5-yl)-2,2'-bipyridine: Modification of a Highly Selective N-Donor Ligand for the Separation of Trivalent Actinides from Lanthanides
• Authors of publication: Maiwald, Martin Maximilian; Wagner, Anna Tessa; Kratsch, Jochen; Skerencak-Frech, Andrej; Trumm, Michael; Geist, Andreas; Roesky, Peter; Panak, Petra J.
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 11.7312 ± 0.0004 Å
• b: 12.5933 ± 0.0004 Å
• c: 18.859 ± 0.0006 Å
• α: 78.73 ± 0.003°
• β: 84.067 ± 0.003°
• γ: 69.941 ± 0.003°
• Cell volume: 2564.66 ± 0.15 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0732
• Residual factor for significantly intense reflections: 0.0642
• Weighted residual factors for significantly intense reflections: 0.1671
• Weighted residual factors for all reflections included in the refinement: 0.1841
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No