Information card for entry 4344010

Structure parameters

• Formula: C27 H27 N4 O3 Yb
• Calculated formula: C27 H27 N4 O3 Yb
• SMILES: c12ccccc2C=[N]2[Yb]3456([N](CC[N]3=Cc3ccccc3O5)(CC[N]4=Cc3c(cccc3)O6)CC2)O1
• Title of publication: Design of Single-Molecule Magnets: Insufficiency of the Anisotropy Barrier as the Sole Criterion.
• Authors of publication: Pedersen, Kasper S.; Dreiser, Jan; Weihe, Høgni; Sibille, Romain; Johannesen, Heini V.; Sørensen, Mikkel A; Nielsen, Bjarne E.; Sigrist, Marc; Mutka, Hannu; Rols, Stephane; Bendix, Jesper; Piligkos, Stergios
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 15
• Pages of publication: 7600 - 7606
• a: 12.9293 ± 0.0004 Å
• b: 12.9293 ± 0.0004 Å
• c: 16.308 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2360.92 ± 0.13 ų
• Cell temperature: 122 ± 1 K
• Ambient diffraction temperature: 122 ± 1 K
• Number of distinct elements: 5
• Space group number: 165
• Hermann-Mauguin space group symbol: P -3 c 1
• Hall space group symbol: -P 3 2"c
• Residual factor for all reflections: 0.0441
• Residual factor for significantly intense reflections: 0.026
• Weighted residual factors for significantly intense reflections: 0.0684
• Weighted residual factors for all reflections included in the refinement: 0.0787
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0402
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No