Information card for entry 4102820

Structure parameters

• Formula: C22 H34 Cl O Sc
• Calculated formula: C22 H34 Cl O Sc
• SMILES: [Sc]12345678(Cl)([O]9CCCC9)([c]9([c]1([c]2([c]3([cH]49)C)C)C)C)[c]1([c]5([c]6([c]7([cH]81)C)C)C)C
• Title of publication: Synthesis, Structure, and Density Functional Theory Analysis of a Scandium Dinitrogen Complex, [(C5Me4H)2Sc]2(μ-η2:η2-N2)
• Authors of publication: Selvan Demir; Sara E. Lorenz; Ming Fang; Filipp Furche; Gerd Meyer; Joseph W. Ziller; William J. Evans
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 11151 - 11158
• a: 8.6644 ± 0.0005 Å
• b: 14.861 ± 0.0009 Å
• c: 16.4746 ± 0.001 Å
• α: 90°
• β: 97.4774 ± 0.0007°
• γ: 90°
• Cell volume: 2103.3 ± 0.2 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.0382
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0875
• Weighted residual factors for all reflections included in the refinement: 0.0913
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No