Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4102514
Preview
| Coordinates | 4102514.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | [(μ-but-2-yn-1,4-diylidyne)bis(di{1,2-bis(diphenylphosphino)ethane} (buta-1,3-diynyl)tungsten)] |
|---|---|
| Formula | C116 H98 P8 W2 |
| Calculated formula | C116 H98 P8 W2 |
| SMILES | C(=C=C=C=[W]12(C#CC#C)([P](CC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[P](CC[P]2(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)=[W]12(C#CC#C)([P](CC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[P](CC[P]2(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1 |
| Title of publication | An Iron-Capped Metal-Organic Polyyne: {[Fe](C\τbC)2[W]\τbCC\τbCC\τb[W](C\τbC)2[Fe]} |
| Authors of publication | Sergey N. Semenov; Shiva F. Taghipourian; Olivier Blacque; Thomas Fox; Koushik Venkatesan; Heinz Berke |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2010 |
| Journal volume | 132 |
| Pages of publication | 7584 - 7585 |
| a | 36.6258 ± 0.0011 Å |
| b | 13.1143 ± 0.0004 Å |
| c | 20.2917 ± 0.0005 Å |
| α | 90° |
| β | 103.53 ± 0.003° |
| γ | 90° |
| Cell volume | 9476.1 ± 0.5 Å3 |
| Cell temperature | 183 ± 2 K |
| Ambient diffraction temperature | 183 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0896 |
| Residual factor for significantly intense reflections | 0.0376 |
| Weighted residual factors for significantly intense reflections | 0.0446 |
| Weighted residual factors for all reflections included in the refinement | 0.0494 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.752 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178771 (current) | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/25. |
4102514.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4102514.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4102514.cif |
| 25395 | 2011-09-11 | ../uploads/cif-deposit/cod/cif Adding structures of 4102514 via cif-deposit CGI script. |
4102514.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.