Information card for entry 4102821

Structure parameters

• Formula: C21 H31 Sc
• Calculated formula: C21 H31 Sc
• SMILES: [Sc]123456789%10([c]%11([c]1([c]2([c]3([cH]4%11)C)C)C)C)([c]1([c]5([c]6([c]7([cH]81)C)C)C)C)C[CH]9=[CH2]%10
• 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: 8.7813 ± 0.0008 Å
• b: 14.7244 ± 0.0013 Å
• c: 14.1177 ± 0.0013 Å
• α: 90°
• β: 92.186 ± 0.002°
• γ: 90°
• Cell volume: 1824.1 ± 0.3 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 3
• 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: 0.0324
• Residual factor for significantly intense reflections: 0.0282
• Weighted residual factors for significantly intense reflections: 0.0767
• Weighted residual factors for all reflections included in the refinement: 0.0798
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No