Information card for entry 4119861

Structure parameters

• Formula: C40 H68 N7 Sc Si
• Calculated formula: C40 H68 N7 Sc Si
• SMILES: [Sc]123([N](=C(C)C=C(N1CC[N]2(CC[N]3(C)C)C)C)c1c(cccc1C(C)C)C(C)C)(Nc1c(cccc1C(C)C)C(C)C)N=N#C[Si](C)(C)C
• 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: 10.933 ± 0.002 Å
• b: 21.235 ± 0.004 Å
• c: 18.601 ± 0.003 Å
• α: 90°
• β: 101.37 ± 0.003°
• γ: 90°
• Cell volume: 4233.7 ± 1.3 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1224
• Residual factor for significantly intense reflections: 0.0719
• Weighted residual factors for significantly intense reflections: 0.1791
• Weighted residual factors for all reflections included in the refinement: 0.2134
• Goodness-of-fit parameter for all reflections included in the refinement: 0.916
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No