Information card for entry 4110671

Structure parameters

• Formula: C60 H108 O2 Si4 Y4
• Calculated formula: C60 H108 O2 Si4 Y4
• SMILES: [Y]1234567([H][Y]89%10%11%12%13%14([H]%15[Y]%16%17%18%19%20([H]1)([H][Y]%151%21%22%23([H]8)([H]%14%20)([O]8CCCC8)[c]8([Si](C)(C)C)[c]1([c]%21([c]%22([c]%238C)C)C)C)([O]29C3)[c]1([Si](C)(C)C)[c]%18([c]%19([c]%16([c]%171C)C)C)C)[c]1([Si](C)(C)C)[c]%10([c]%11([c]%12([c]%131C)C)C)C)[c]1([Si](C)(C)C)[c]4([c]5([c]6([c]71C)C)C)C.Cc1ccccc1
• Title of publication: Hydrogenation of Carbon Monoxide by Tetranuclear Rare Earth Metal Polyhydrido Complexes. Selective Formation of Ethylene and Isolation of Well-Defined Polyoxo Rare Earth Metal Clusters
• Authors of publication: Takanori Shima; Zhaomin Hou
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 8124 - 8125
• a: 13.2965 ± 0.0006 Å
• b: 27.6752 ± 0.0014 Å
• c: 19.0564 ± 0.0009 Å
• α: 90°
• β: 103.359 ± 0.001°
• γ: 90°
• Cell volume: 6822.7 ± 0.6 ų
• Cell temperature: 163 ± 2 K
• Ambient diffraction temperature: 163 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0879
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0557
• Weighted residual factors for all reflections included in the refinement: 0.0614
• Goodness-of-fit parameter for all reflections included in the refinement: 0.777
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No