Information card for entry 7043879

Structure parameters

• Formula: C15 H21 N2 O8 Tm
• Calculated formula: C15 H21 N2 O8 Tm
• SMILES: [Tm]123(OC(=CC(=[O]1)C)C)(OC(=CC(=[O]2)C)C)(OC(=O)c1[n]3ccnc1)([OH2])[OH2]
• Title of publication: Novel mononuclear Ln complexes with pyrazine-2-carboxylate and acetylacetonate co-ligands: remarkable Single Molecule Magnet behavior of Yb derivative
• Authors of publication: Gavrikov, Andrey Vyacheslavovich; Efimov, Nikolay; Dobrohotova, Zhanna; Ilyukhin, Andrey Borisovich; Vasilyev, Pavel Nikolaevich; Novotortsev, Vladimir M.
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 7.741 ± 0.0007 Å
• b: 29.734 ± 0.003 Å
• c: 8.2614 ± 0.0007 Å
• α: 90°
• β: 105.811 ± 0.001°
• γ: 90°
• Cell volume: 1829.6 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0508
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0765
• Weighted residual factors for all reflections included in the refinement: 0.0807
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No