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Information card for entry 4063362
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Jmol._Canvas2D (Jmol) "jmolApplet0"[x]
Coordinates | 4063362.cif |
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Original paper (by DOI) | HTML |
Formula | C13 H13 N3 O S |
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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 Å3 |
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 |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4063362.html
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Users of the data should acknowledge the original authors of the
structural data.