Information card for entry 4129587

Structure parameters

• Formula: C29 H49 N2 Y
• Calculated formula: C29 H49 N2 Y
• SMILES: [Y]123456789([N](=C(N1C(C)C)CC)C(C)C)([c]1([c]2([c]3([c]4([c]51C)C)C)C)C)[c]1([c]9([c]8([c]7([c]61C)C)C)C)C
• Title of publication: Synthesis, Structure, and Reactivity of the Ethyl Yttrium Metallocene, (C5Me5)2Y(CH2CH3), Including Activation of Methane.
• Authors of publication: MacDonald, Matthew R.; Langeslay, Ryan R.; Ziller, Joseph W.; Evans, William J.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 46
• Pages of publication: 14716 - 14725
• a: 10.2036 ± 0.0004 Å
• b: 25.8627 ± 0.001 Å
• c: 10.8916 ± 0.0004 Å
• α: 90°
• β: 101.098 ± 0.0005°
• γ: 90°
• Cell volume: 2820.46 ± 0.19 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 4
• 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: 0.0348
• Residual factor for significantly intense reflections: 0.026
• Weighted residual factors for significantly intense reflections: 0.0598
• Weighted residual factors for all reflections included in the refinement: 0.063
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No