Information card for entry 2240315

Structure parameters

• Chemical name: [<i>N</i>,<i>N</i>'-Bis(2-oxidobenzyl-κ<i>O</i>)-<i>N</i>,<i>N</i>'-bis(pyridin-2-ylmethyl-κ<i>N</i>)ethylenediamine-κ^2^<i>N</i>,<i>N</i>'](nitrato-κ^2^<i>O</i>,<i>O</i>')terbium(III)
• Formula: C28 H28 N5 O5 Tb
• Calculated formula: C28 H28 N5 O5 Tb
• SMILES: c1cccc2C[N]34CC[N]56[Tb]74([n]12)(Oc1c(C3)cccc1)(ON(=O)=[O]7)([n]1ccccc1C5)Oc1c(C6)cccc1
• Title of publication: Crystal structure of an eight-coordinate terbium(III) ion chelated by <i>N</i>,<i>N</i>'-bis(2-hydroxybenzyl)-<i>N</i>,<i>N</i>'-bis(pyridin-2-ylmethyl)ethylenediamine (bbpen^2{-^}) and nitrate
• Authors of publication: Gregório, Thaiane; Rüdiger, André Luis; Nunes, Giovana G.; Soares, Jaísa F.; Hughes, David L.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 1
• Pages of publication: 65 - 68
• a: 8.5947 ± 0.0006 Å
• b: 18.2401 ± 0.0017 Å
• c: 16.9272 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2653.6 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 20
• Hermann-Mauguin space group symbol: C 2 2 21
• Hall space group symbol: C 2c 2
• Residual factor for all reflections: 0.0105
• Residual factor for significantly intense reflections: 0.0102
• Weighted residual factors for significantly intense reflections: 0.0265
• Weighted residual factors for all reflections included in the refinement: 0.0266
• Goodness-of-fit parameter for all reflections included in the refinement: 1.153
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes