Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4084768
Preview
| Coordinates | 4084768.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C34 H40 B Ir N6 O10 |
|---|---|
| Calculated formula | C34 H40 B Ir N6 O10 |
| SMILES | [Ir]1234([O]=C(c5ccc(OC)cc5)[C@](C(=C\C(=O)OC)\C(=O)O1)([C@H]4C(=O)OC)C(=O)OC)[n]1n(c(cc1C)C)[BH](n1[n]2c(cc1C)C)n1[n]3c(cc1C)C.[Ir]1234([O]=C(c5ccc(OC)cc5)[C@@](C(=C\C(=O)OC)\C(=O)O1)([C@@H]4C(=O)OC)C(=O)OC)[n]1n(c(cc1C)C)[BH](n1[n]2c(cc1C)C)n1[n]3c(cc1C)C |
| Title of publication | Reactivity of TpMe2-Containing Hydride‒Iridafurans with Alkenes, Alkynes, and H2 |
| Authors of publication | Vivancos, Ángela; Posadas, Cristina M.; Hernández, Yohar A.; Rendón, Nuria; Garc\?ía-Rub\?ín, Silvia; Álvarez, Eleuterio; Paneque, Margarita; Poveda, Manuel L. |
| Journal of publication | Organometallics |
| Year of publication | 2014 |
| Journal volume | 33 |
| Journal issue | 22 |
| Pages of publication | 6431 |
| a | 17.2496 ± 0.0013 Å |
| b | 17.2877 ± 0.0014 Å |
| c | 25.6049 ± 0.0017 Å |
| α | 90° |
| β | 98.64 ± 0.003° |
| γ | 90° |
| Cell volume | 7548.9 ± 1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0687 |
| Residual factor for significantly intense reflections | 0.0447 |
| Weighted residual factors for significantly intense reflections | 0.1083 |
| Weighted residual factors for all reflections included in the refinement | 0.118 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.997 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178736 (current) | 2016-03-21 | cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/47. |
4084768.cif |
| 131419 | 2015-02-07 | cif/ Updating files of 4084766, 4084767, 4084768 Original log message: Adding full bibliography for 4084766--4084768.cif. |
4084768.cif |
| 127446 | 2014-11-16 | cif/ Adding structures of 4084766, 4084767, 4084768 via cif-deposit CGI script. |
4084768.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.