Information card for entry 4121650

Structure parameters

• Common name: km25
• Formula: C24 H36 B3 Er N12
• Calculated formula: C24 H36 B3 Er N12
• SMILES: [BH2]1n2ccc(C)[n]2[Er]23([n]4n1ccc4C)([n]1c(C)ccn1[BH2]n1ccc(C)[n]21)[n]1c(C)ccn1[BH2]n1ccc(C)[n]31
• Title of publication: Influence of Pyrazolate vs N-Heterocyclic Carbene Ligands on the Slow Magnetic Relaxation of Homoleptic Trischelate Lanthanide(III) and Uranium(III) Complexes.
• Authors of publication: Meihaus, Katie R.; Minasian, Stefan G.; Lukens, Jr, Wayne W; Kozimor, Stosh A.; Shuh, David K.; Tyliszczak, Tolek; Long, Jeffrey R.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 16
• Pages of publication: 6056 - 6068
• a: 16.0538 ± 0.0018 Å
• b: 16.0538 ± 0.0018 Å
• c: 19.783 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 4415.5 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0178
• Residual factor for significantly intense reflections: 0.0162
• Weighted residual factors for significantly intense reflections: 0.0376
• Weighted residual factors for all reflections included in the refinement: 0.0382
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No