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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 |
|---|---|
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178678 (current) | 2016-03-21 | cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/89. |
4078906.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4078906.cif |
| 66441 | 2012-09-09 | cif/ Adding structures of 4078906, 4078907 via cif-deposit CGI script. |
4078906.cif |
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