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Information card for entry 4078906
Preview
Coordinates | 4078906.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C68 H67 N3 O P2 Ru |
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Calculated formula | C68 H67 N3 O P2 Ru |
SMILES | [Ru]([P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)(c1n(nnc1C(C)(C)C)Cc1ccccc1)(C#CC(C)(C)C)C#[O].c1ccccc1.c1ccccc1 |
Title of publication | Selective Formation of 1,4-Disubstituted Triazoles from Ruthenium-Catalyzed Cycloaddition of Terminal Alkynes and Organic Azides: Scope and Reaction Mechanism |
Authors of publication | Liu, Pei Nian; Li, Juan; Su, Fu Hai; Ju, Kun Dong; Zhang, Li; Shi, Chuan; Sung, Herman H. Y.; Williams, Ian D.; Fokin, Valery V.; Lin, Zhenyang; Jia, Guochen |
Journal of publication | Organometallics |
Year of publication | 2012 |
Journal volume | 31 |
Journal issue | 13 |
Pages of publication | 4904 |
a | 10.9419 ± 0.0014 Å |
b | 12.9169 ± 0.0017 Å |
c | 21.3 ± 0.003 Å |
α | 84.167 ± 0.002° |
β | 76.817 ± 0.002° |
γ | 80.056 ± 0.002° |
Cell volume | 2881 ± 0.7 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 6 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0536 |
Residual factor for significantly intense reflections | 0.0358 |
Weighted residual factors for significantly intense reflections | 0.0716 |
Weighted residual factors for all reflections included in the refinement | 0.0757 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.993 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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