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Information card for entry 4075886
Preview
| Coordinates | 4075886.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C60 H42 N8 O3 Ru |
|---|---|
| Calculated formula | C60 H42 N8 O3 Ru |
| SMILES | C1C(c2ccccc2)(C)N(c2ccc(cc2)N(=O)=O)N=[N]1[Ru]123(C#[O])n4c5=C(c6ccc(=C(c7ccc(C(=c8ccc(C(=c4cc5)c4ccccc4)[n]18)c1ccccc1)n27)c1ccccc1)[n]36)c1ccccc1 |
| Title of publication | Origin of the Deactivation in Styrene Aziridination by Aryl Azides, Catalyzed by Ruthenium Porphyrin Complexes. Structural Characterization of a Δ2-1,2,3-Triazoline RuII(TPP)CO Complex |
| Authors of publication | Fantauzzi, Simone; Gallo, Emma; Caselli, Alessandro; Ragaini, Fabio; Macchi, Piero; Casati, Nicola; Cenini, Sergio |
| Journal of publication | Organometallics |
| Year of publication | 2005 |
| Journal volume | 24 |
| Journal issue | 20 |
| Pages of publication | 4710 |
| a | 36.219 ± 0.004 Å |
| b | 10.0641 ± 0.0011 Å |
| c | 27.304 ± 0.003 Å |
| α | 90° |
| β | 98.732 ± 0.004° |
| γ | 90° |
| Cell volume | 9837.3 ± 1.9 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.1076 |
| Residual factor for significantly intense reflections | 0.0583 |
| Weighted residual factors for significantly intense reflections | 0.1455 |
| Weighted residual factors for all reflections included in the refinement | 0.1746 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.111 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178647 (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 4/07/58. |
4075886.cif |
| 120075 | 2014-07-11 | Adding DOIs to range 4/07 structures. | 4075886.cif |
| 50725 | 2012-03-31 | ../uploads/cif-deposit/cod/cif Adding structures of 4075885, 4075886 via cif-deposit CGI script. |
4075886.cif |
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Users of the data should acknowledge the original authors of the
structural data.