Information card for entry 4119862

Structure parameters

• Formula: C47 H74 N7 O Sc Si
• Calculated formula: C47 H74 N7 O Sc Si
• SMILES: [Sc]12(N(C(=CC(=[N]1CC[N]2(CCN(C)C)C)C)C)c1c(cccc1C(C)C)C(C)C)(Nc1c(cccc1C(C)C)C(C)C)OC(c1ccccc1)C([Si](C)(C)C)=N#N
• Title of publication: Chameleon Behavior of a Newly Synthesized Scandium Nitrilimine Derivative
• Authors of publication: Jiaxiang Chu; Christos E. Kefalidis; Laurent Maron; Xuebing Leng; Yaofeng Chen
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 8165 - 8168
• a: 9.8473 ± 0.001 Å
• b: 21.416 ± 0.002 Å
• c: 23.359 ± 0.003 Å
• α: 90°
• β: 95.307 ± 0.002°
• γ: 90°
• Cell volume: 4905.1 ± 0.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.1041
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.1226
• Weighted residual factors for all reflections included in the refinement: 0.1473
• 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