Information card for entry 4102823

Structure parameters

• Formula: C36 H52 N2 Sc2
• Calculated formula: C36 H52 N2 Sc2
• SMILES: [Sc]123456789([N]%10[Sc]%11%12%13%14%15%16%17%18([N]9=%10)([c]9([cH]%14[c]%13([c]%12([c]%119C)C)C)C)[c]9([c]%15([c]%16([c]%17([cH]%189)C)C)C)C)([c]9([cH]4[c]3([c]2([c]19C)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: 8.4928 ± 0.0009 Å
• b: 10.101 ± 0.001 Å
• c: 18.458 ± 0.0018 Å
• α: 90°
• β: 90.339 ± 0.001°
• γ: 90°
• Cell volume: 1583.4 ± 0.3 ų
• Cell temperature: 98 ± 2 K
• Ambient diffraction temperature: 98 ± 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: 0.0406
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.0838
• Weighted residual factors for all reflections included in the refinement: 0.0885
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No