Information card for entry 4333562

Structure parameters

• Formula: C21 H28 Eu N11 O10
• Calculated formula: C21 H28 Eu N11 O10
• SMILES: CCc1c(CC)nc2c3cccc4c5[n]([Eu]678([n]2n1)([n]34)(ON(=[O]8)=O)(ON(=[O]6)=O)(ON(=[O]7)=O)[OH2])nc(c(CC)n5)CC.C(#N)C
• Title of publication: Trivalent Actinide and Lanthanide Complexation of 5,6-Dialkyl-2,6-bis(1,2,4-triazin-3-yl)pyridine (RBTP; R = H, Me, Et) Derivatives: A Combined Experimental and First-Principles Study
• Authors of publication: Arunasis Bhattacharyya; Eunja Kim; Philippe F. Weck; Paul M. Forster; Kenneth R. Czerwinski
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 761 - 776
• a: 7.8334 ± 0.0014 Å
• b: 9.8055 ± 0.0018 Å
• c: 18.715 ± 0.003 Å
• α: 85.963 ± 0.003°
• β: 87.125 ± 0.003°
• γ: 84.52 ± 0.003°
• Cell volume: 1426 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.026
• Residual factor for significantly intense reflections: 0.025
• Weighted residual factors for significantly intense reflections: 0.0575
• Weighted residual factors for all reflections included in the refinement: 0.0579
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No