Information card for entry 4123167

Structure parameters

• Formula: C24 H39 Si3 Sm
• Calculated formula: C24 H39 Si3 Sm
• SMILES: [Sm]123456789%10%11%12([cH]%13[cH]1[c]2([Si](C)(C)C)[cH]3[cH]4%13)([cH]1[cH]5[cH]6[c]7([cH]18)[Si](C)(C)C)[c]1([cH]9[cH]%10[cH]%11[cH]1%12)[Si](C)(C)C
• Title of publication: Structural, Spectroscopic, and Theoretical Comparison of Traditional vs Recently Discovered Ln(2+) Ions in the [K(2.2.2-cryptand)][(C5H4SiMe3)3Ln] Complexes: The Variable Nature of Dy(2+) and Nd(2+).
• Authors of publication: Fieser, Megan E.; MacDonald, Matthew R.; Krull, Brandon T.; Bates, Jefferson E.; Ziller, Joseph W.; Furche, Filipp; Evans, William J.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 1
• Pages of publication: 369 - 382
• a: 8.2638 ± 0.0005 Å
• b: 22.1867 ± 0.0013 Å
• c: 28.8754 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5294.2 ± 0.5 ų
• Cell temperature: 88 ± 2 K
• Ambient diffraction temperature: 88 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0288
• Residual factor for significantly intense reflections: 0.0192
• Weighted residual factors for significantly intense reflections: 0.0394
• Weighted residual factors for all reflections included in the refinement: 0.043
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No