Information card for entry 4102822

Structure parameters

• Formula: C42 H46 B Sc
• Calculated formula: C42 H46 B Sc
• SMILES: [Sc]12345678([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)[CH]1=CC=C([B](c2ccccc2)(c2ccccc2)c2ccccc2)C=C1
• 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: 11.8363 ± 0.0013 Å
• b: 11.9868 ± 0.0013 Å
• c: 12.408 ± 0.0013 Å
• α: 100.45 ± 0.002°
• β: 98.128 ± 0.002°
• γ: 100.555 ± 0.002°
• Cell volume: 1674 ± 0.3 ų
• Cell temperature: 163 ± 2 K
• Ambient diffraction temperature: 163 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.107
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.1023
• Weighted residual factors for all reflections included in the refinement: 0.1239
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No