Information card for entry 7043570

Structure parameters

• Formula: C19 H25 N7 O3
• Calculated formula: C19 H25 N7 O3
• SMILES: O=N(=O)[O-].n1c(cc(cc1c1[nH]nnn1)C(C)(C)C)c1[nH+]ccc(c1)C(C)(C)C
• 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: 10.986 ± 0.002 Å
• b: 14.179 ± 0.003 Å
• c: 13.626 ± 0.003 Å
• α: 90°
• β: 98.6 ± 0.03°
• γ: 90°
• Cell volume: 2098.7 ± 0.8 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0989
• Residual factor for significantly intense reflections: 0.0591
• Weighted residual factors for significantly intense reflections: 0.1261
• Weighted residual factors for all reflections included in the refinement: 0.1402
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No