Information card for entry 4345776

Structure parameters

• Formula: C28 H45 Eu N6 O13
• Calculated formula: C28 H45 Eu N6 O13
• SMILES: C1C[N]23[Eu]456789([N](CC2)(CC[N]4(CC(=O)O7)CC[N]16CC(=O)O8)CC(=O)O5)[n]1c(C3)cccc1NC(=[O]9)OCc1ccccc1.O.O.O.O.O
• Title of publication: Proton Exchange in a Paramagnetic Chemical Exchange Saturation Transfer Agent from Experimental Studies and ab Initio Metadynamics Simulation.
• Authors of publication: Pollet, Rodolphe; Bonnet, Célia S; Retailleau, Pascal; Durand, Philippe; Tóth, Éva
• Journal of publication: Inorganic chemistry
• Year of publication: 2017
• Journal volume: 56
• Journal issue: 8
• Pages of publication: 4317 - 4323
• a: 12.517 ± 0.003 Å
• b: 9.635 ± 0.003 Å
• c: 15.316 ± 0.004 Å
• α: 90°
• β: 111.68 ± 0.005°
• γ: 90°
• Cell volume: 1716.5 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0617
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.0638
• Weighted residual factors for all reflections included in the refinement: 0.0715
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No