Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4342053
Preview
| Coordinates | 4342053.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C72 H71 B Br3 N4 O P3 S4 W3 |
|---|---|
| Calculated formula | C72 H71 B Br3 N4 O P3 S4 W3 |
| SMILES | [W]12345([W]678([W]91(Br)(S2)(S6)([P](CC[NH2]9)(c1ccccc1)c1ccccc1)[S]47)(Br)(S3)[P](c1ccccc1)(c1ccccc1)CC[NH2]8)(Br)[P](c1ccccc1)(CC[NH2]5)c1ccccc1.c1cc(ccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1.N#CC.O(CC)CC |
| Title of publication | Synthesis and Structure of Trinuclear W3S4 Clusters Bearing Aminophosphine Ligands and Their Reactivity toward Halides and Pseudohalides. |
| Authors of publication | Beltrán, Tomás F; Pino-Chamorro, Jose Ángel; Fernández-Trujillo, M Jesús; Safont, Vicent S.; Basallote, Manuel G.; Llusar, Rosa |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2015 |
| Journal volume | 54 |
| Journal issue | 2 |
| Pages of publication | 607 - 618 |
| a | 14.1815 ± 0.0005 Å |
| b | 14.9361 ± 0.0005 Å |
| c | 20.2894 ± 0.0007 Å |
| α | 101.274 ± 0.003° |
| β | 105.565 ± 0.003° |
| γ | 105.842 ± 0.003° |
| Cell volume | 3811.6 ± 0.3 Å3 |
| Cell temperature | 199.95 ± 0.1 K |
| Ambient diffraction temperature | 199.95 ± 0.1 K |
| Number of distinct elements | 9 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0417 |
| Residual factor for significantly intense reflections | 0.033 |
| Weighted residual factors for significantly intense reflections | 0.0852 |
| Weighted residual factors for all reflections included in the refinement | 0.0922 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.073 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179523 (current) | 2016-03-24 | cif/4/34/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/34/20. |
4342053.cif |
| 130503 | 2015-02-04 | cif/ Updating files of 4342053, 4342054, 4342055, 4342056 Original log message: Adding full bibliography for 4342053--4342056.cif. |
4342053.cif |
| 129778 | 2015-01-17 | cif/ Adding structures of 4342053 via cif-deposit CGI script. |
4342053.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.