Information card for entry 4063359

Structure parameters

• Formula: C24 H28 Li N8 Pr S4
• Calculated formula: C24 H28 Li N8 Pr S4
• SMILES: c12nc(C)cc(C)[n]2[Pr]234(S1)([n]1c(S2)nc(cc1C)C)([n]1c(S3)nc(cc1C)C)[n]1c(nc(cc1C)C)S4.[Li+]
• Title of publication: Lanthanide(III) 4,6-Dimethylpyrimidine-2-thionate Complexes as Efficient Catalysts for Isocyanate Cyclodimerization
• Authors of publication: Li, Hong-Xi; Cheng, Mei-Ling; Wang, He-Ming; Yang, Xiao-Juan; Ren, Zhi-Gang; Lang, Jian-Ping
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 2
• Pages of publication: 208 - 214
• a: 10.8874 ± 0.0015 Å
• b: 10.8874 ± 0.0015 Å
• c: 13.79 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1634.6 ± 0.5 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 6
• Space group number: 82
• Hermann-Mauguin space group symbol: I -4
• Hall space group symbol: I -4
• Residual factor for all reflections: 0.0223
• Residual factor for significantly intense reflections: 0.0222
• Weighted residual factors for significantly intense reflections: 0.0623
• Weighted residual factors for all reflections included in the refinement: 0.0624
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No