Information card for entry 4068264

Structure parameters

• Formula: C30 H39 N4 Sc
• Calculated formula: C30 H39 N4 Sc
• SMILES: [Sc]123([N]4(C)CC[N]1(C)CC(N2CC[N]13CCCC1)(C)C4)(C#Cc1ccccc1)C#Cc1ccccc1
• Title of publication: Scandium, Yttrium, and Lanthanum Benzyl and Alkynyl Complexes with theN-(2-Pyrrolidin-1-ylethyl)-1,4-diazepan-6-amido Ligand: Synthesis, Characterization, andZ-Selective Catalytic Linear Dimerization of Phenylacetylenes
• Authors of publication: Ge, Shaozhong; Meetsma, Auke; Hessen, Bart
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 3
• Pages of publication: 719
• a: 10.8798 ± 0.0017 Å
• b: 12.3577 ± 0.0019 Å
• c: 21.351 ± 0.003 Å
• α: 90°
• β: 101.561 ± 0.002°
• γ: 90°
• Cell volume: 2812.4 ± 0.7 ų
• Cell temperature: 222 ± 1 K
• Ambient diffraction temperature: 222 ± 1 K
• Number of distinct elements: 4
• 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: 0.1155
• Residual factor for significantly intense reflections: 0.0577
• Weighted residual factors for significantly intense reflections: 0.1393
• Weighted residual factors for all reflections included in the refinement: 0.1645
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No