Information card for entry 4072199

Structure parameters

• Common name: iPrNPNSMeSc(CH2SiMe3)2
• Formula: C44 H60 N2 P S Sc Si2
• Calculated formula: C44 H60 N2 P S Sc Si2
• SMILES: [Sc]1(N(c2ccccc2P(=[N]1c1c(cccc1C(C)C)C(C)C)(c1ccccc1)c1ccccc1)Cc1sccc1C)(C[Si](C)(C)C)C[Si](C)(C)C
• Title of publication: Thiophene-NPN Ligand Supported Rare-Earth Metal Bis(alkyl) Complexes. Synthesis and Catalysis toward Highlytrans-1,4 Selective Polymerization of Butadiene
• Authors of publication: Wang, Dun; Li, Shihui; Liu, Xinli; Gao, Wei; Cui, Dongmei
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 24
• Pages of publication: 6531
• a: 41.905 ± 0.003 Å
• b: 11.7333 ± 0.0008 Å
• c: 20.3477 ± 0.0014 Å
• α: 90°
• β: 115.156 ± 0.001°
• γ: 90°
• Cell volume: 9055.7 ± 1.1 ų
• Cell temperature: 185 ± 2 K
• Ambient diffraction temperature: 185 ± 2 K
• Number of distinct elements: 7
• 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: 0.1321
• Residual factor for significantly intense reflections: 0.0631
• Weighted residual factors for significantly intense reflections: 0.1178
• Weighted residual factors for all reflections included in the refinement: 0.1453
• Goodness-of-fit parameter for all reflections included in the refinement: 0.963
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No