Information card for entry 4120021

Structure parameters

• Formula: C36 H63 K O6 Si3 Tb
• Calculated formula: C36 H63 K O6 Si3 Tb
• SMILES: [Tb]123456789%10%11%12([cH]%13[cH]1[cH]2[cH]3[c]4%13[Si](C)(C)C)([cH]1[c]8([Si](C)(C)C)[cH]7[cH]6[cH]51)[cH]1[cH]9[cH]%10[cH]%11[c]%121[Si](C)(C)C.[K]12345([O]6CC[O]4CC[O]5CC[O]1CC[O]2CC[O]3CC6)
• Title of publication: Completing the Series of +2 Ions for the Lanthanide Elements: Synthesis of Molecular Complexes of Pr2+, Gd2+, Tb2+, and Lu2+
• Authors of publication: Matthew R. MacDonald; Jefferson E. Bates; Joseph W. Ziller; Filipp Furche; William J. Evans
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 9857 - 9868
• a: 11.2443 ± 0.0004 Å
• b: 16.9952 ± 0.0006 Å
• c: 22.5245 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4304.4 ± 0.3 ų
• Cell temperature: 88 ± 2 K
• Ambient diffraction temperature: 88 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.014
• Residual factor for significantly intense reflections: 0.0137
• Weighted residual factors for significantly intense reflections: 0.0336
• Weighted residual factors for all reflections included in the refinement: 0.0337
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No