Information card for entry 4078937

Structure parameters

• Formula: C48 H66 F6 O6 S2 Y2
• Calculated formula: C48 H66 F6 O6 S2 Y2
• SMILES: [Y]123456789(OS(=[O][Y]%10%11%12%13%14%15%16%17(OS(=[O]1)(=O)C(F)(F)F)([c]1([c]%13([c]%12([c]%11([c]%101C)C)C)C)C)[c]1([c]%17([c]%16([c]%15([c]%141C)C)C)C)C)(=O)C(F)(F)F)([c]1([c]5([c]4([c]3([c]21C)C)C)C)C)[c]1([c]6([c]7([c]8([c]91C)C)C)C)C.c1ccccc1
• Title of publication: Reactivity of the Y3+Tuck-Over Hydride Complex, (C5Me5)2Y(μ-H)(μ-CH2C5Me4)Y(C5Me5)
• Authors of publication: Schmiege, Benjamin M.; Fieser, Megan E.; Ziller, Joseph W.; Evans, William J.
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 15
• Pages of publication: 5591
• a: 11.4771 ± 0.0007 Å
• b: 14.494 ± 0.0009 Å
• c: 30.0175 ± 0.0018 Å
• α: 90°
• β: 93.559 ± 0.001°
• γ: 90°
• Cell volume: 4983.8 ± 0.5 ų
• Cell temperature: 148 ± 2 K
• Ambient diffraction temperature: 148 ± 2 K
• Number of distinct elements: 6
• 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: 0.0436
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0835
• Weighted residual factors for all reflections included in the refinement: 0.0883
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No