Information card for entry 4120030

Structure parameters

• Formula: C46 H83 K Lu N2 O7 Si3
• Calculated formula: C46 H83 K Lu N2 O7 Si3
• SMILES: [Ho]123456789%10%11%12([c]%13([Si](C)(C)C)[cH]1[cH]2[cH]3[cH]4%13)([c]1([Si](C)(C)C)[cH]5[cH]6[cH]7[cH]81)[c]1([Si](C)(C)C)[cH]9[cH]%10[cH]%11[cH]%121.[K]1234567[O]8CC[N]96CC[O]3CC[O]2CC[N]7(CC[O]1CC8)CC[O]5CC[O]4CC9.O1CCCC1
• 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: 15.855 ± 0.0006 Å
• b: 24.2448 ± 0.001 Å
• c: 13.7587 ± 0.0006 Å
• α: 90°
• β: 91.0881 ± 0.0005°
• γ: 90°
• Cell volume: 5287.9 ± 0.4 ų
• Cell temperature: 83 ± 2 K
• Ambient diffraction temperature: 83 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0301
• Residual factor for significantly intense reflections: 0.0224
• Weighted residual factors for significantly intense reflections: 0.046
• Weighted residual factors for all reflections included in the refinement: 0.0484
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No