Information card for entry 4112718

Structure parameters

• Formula: C76 H122 O2 Si6 Y4
• Calculated formula: C76 H116 O2 Si6 Y4
• SMILES: [c]12([c]3([c]4([c]5([c]1(C)[Y]162345[O]2[Y]345789%10([c]%11([c]3([c]7([c]8([c]4%11C)C)C)C)[Si](C)(C)C)[CH]34[C]65([Si](C)(C)C)[Y]5678%11%124([O]1[Y]14%13%142([c]2([c]1([c]4([c]%13([c]%142C)C)C)C)[Si](C)(C)C)[C]9%11([CH]%103%12)[Si](C)(C)C)[c]1([c]5([c]6([c]7([c]81C)C)C)C)[Si](C)(C)C)C)C)C)[Si](C)(C)C.c1ccccc1.c1ccccc1.c1ccccc1
• Title of publication: Hydrogenation of Carbon Dioxide and Aryl Isocyanates by a Tetranuclear Tetrahydrido Yttrium Complex. Isolation, Structures, and CO2 Insertion Reactions of Methylene Diolate and μ3-Oxo Yttrium Complexes
• Authors of publication: Olivier Tardif; Daisuke Hashizume; Zhaomin Hou
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 8080 - 8081
• a: 12.0952 ± 0.0008 Å
• b: 25.5168 ± 0.0016 Å
• c: 26.5227 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8185.7 ± 0.9 ų
• Cell temperature: 203 ± 1 K
• Ambient diffraction temperature: 203 ± 1 K
• Number of distinct elements: 5
• Space group number: 52
• Hermann-Mauguin space group symbol: P n n a
• Hall space group symbol: -P 2a 2bc
• Residual factor for all reflections: 0.1048
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.0729
• Weighted residual factors for all reflections included in the refinement: 0.0833
• Goodness-of-fit parameter for all reflections included in the refinement: 0.947
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No