Information card for entry 7111623

Structure parameters

• Formula: C47 H69 N6 Sc
• Calculated formula: C47 H69 N6 Sc
• SMILES: [Sc]12([N](=C(C)C=C(N1CC[N]2(C)C)C)c1c(cccc1C(C)C)C(C)C)([n]1ccc(N(C)C)cc1)=Nc1c(cccc1C(C)C)C(C)C.c1(ccccc1)C
• Title of publication: A scandium terminal imido complex: synthesis, structure and DFT studies
• Authors of publication: Lu, Erli; Li, Yuxue; Chen, Yaofeng
• Journal of publication: Chemical Communications
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 25
• Pages of publication: 4469 - 4471
• a: 25.451 ± 0.004 Å
• b: 11.1475 ± 0.0016 Å
• c: 34.342 ± 0.005 Å
• α: 90°
• β: 105.936 ± 0.003°
• γ: 90°
• Cell volume: 9369 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.2281
• Residual factor for significantly intense reflections: 0.0759
• Weighted residual factors for significantly intense reflections: 0.1797
• Weighted residual factors for all reflections included in the refinement: 0.2445
• Goodness-of-fit parameter for all reflections included in the refinement: 0.898
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No