Information card for entry 4102824

Structure parameters

• Formula: C72 H104 N2 O Sc4
• Calculated formula: C72 H104 N2 O Sc4
• SMILES: [Sc]123456789([N]%10[Sc]%11%12%13%14%15%16%17%18([N]1=%10)([c]1([cH]%14[c]%13([c]%12([c]%111C)C)C)C)[c]1([c]%15([c]%16([c]%17([cH]%181)C)C)C)C)([c]1([c]2([c]3([c]4([cH]51)C)C)C)C)[c]1([c]6([c]7([c]8([cH]91)C)C)C)C.[Sc]12345678(O[Sc]9%10%11%12%13%14%15%16([c]%17([c]9([c]%10([c]%11([cH]%12%17)C)C)C)C)[c]9([cH]%16[c]%15([c]%14([c]%139C)C)C)C)([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: 8.837 ± 0.0014 Å
• b: 21.042 ± 0.003 Å
• c: 17.909 ± 0.003 Å
• α: 90°
• β: 91.485 ± 0.002°
• γ: 90°
• Cell volume: 3329 ± 0.9 ų
• Cell temperature: 148 ± 2 K
• Ambient diffraction temperature: 148 ± 2 K
• Number of distinct elements: 5
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.1125
• Residual factor for significantly intense reflections: 0.0675
• Weighted residual factors for significantly intense reflections: 0.1437
• Weighted residual factors for all reflections included in the refinement: 0.1647
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No