Information card for entry 4063362

Structure parameters

• Formula: C13 H13 N3 O S
• Calculated formula: C13 H13 N3 O S
• SMILES: S(c1nc(cc(n1)C)C)C(=O)Nc1ccccc1
• 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: 10.07 ± 0.002 Å
• b: 10.085 ± 0.002 Å
• c: 14.158 ± 0.003 Å
• α: 103 ± 0.03°
• β: 93.27 ± 0.03°
• γ: 113.14 ± 0.03°
• Cell volume: 1271.2 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.1111
• Residual factor for significantly intense reflections: 0.0709
• Weighted residual factors for significantly intense reflections: 0.1602
• Weighted residual factors for all reflections included in the refinement: 0.1848
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No