Information card for entry 4121644

Structure parameters

• Common name: km23
• Formula: C24 H36 B3 Er N12
• Calculated formula: C24 H36 B3 Er N12
• SMILES: [BH2]1N2C(=[Er]34(=C5N1C=CN5C)(=C1N(C)C=CN1[BH2]N1C=3N(C)C=C1)=C1N(C)C=CN1[BH2]N1C=4N(C)C=C1)N(C)C=C2
• 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: 16.0352 ± 0.0009 Å
• b: 16.0352 ± 0.0009 Å
• c: 19.4744 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 4336.5 ± 0.4 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: 0.0126
• Residual factor for significantly intense reflections: 0.0123
• Weighted residual factors for significantly intense reflections: 0.0308
• Weighted residual factors for all reflections included in the refinement: 0.0309
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No