Information card for entry 7713553

Structure parameters

• Formula: C55.75 H70.75 N4 P Sc
• Calculated formula: C52 H62 N4 P Sc
• SMILES: [Sc]123([N](=C(N1c1c(cccc1C(C)C)C(C)C)c1ccccc1)CCCP(c1ccccc1)c1ccccc1)([N](c1c(C3)cccc1)(C)C)[N](c1c(cccc1)C2)(C)C
• Title of publication: Phosphine-functionalized amidinate ligated rare-earth metal complexes for highly 3,4-selective living polymerization of 1,3-conjugated dienes.
• Authors of publication: You, Fen; Wang, Jixing; Liu, Hui; Kang, Xiaohui; Shi, Xiaochao
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2023
• a: 11.8911 ± 0.0006 Å
• b: 15.1281 ± 0.0007 Å
• c: 27.9116 ± 0.0014 Å
• α: 93.267 ± 0.003°
• β: 90.002 ± 0.004°
• γ: 101.27 ± 0.003°
• Cell volume: 4915.9 ± 0.4 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0966
• Residual factor for significantly intense reflections: 0.0614
• Weighted residual factors for significantly intense reflections: 0.1481
• Weighted residual factors for all reflections included in the refinement: 0.1677
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No