Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4076106
Preview
| Coordinates | 4076106.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C26 H50 B20 O2 Rh2 Se4 W |
|---|---|
| Calculated formula | C26 H50 B20 O2 Rh2 Se4 W |
| SMILES | [W]1234([Rh]56789([Se]1[C]1%10%11%12[BH]%13%14%15[BH]%16%171[BH]1%18%10[BH]%10%19%11[BH]%11%20%18[BH]%18%171[BH]1%14%16[BH]%14%16%13[BH]%10%11([BH]%20%181%14)[C]%12%15%19%16[Se]25)[c]1([c]6([c]7([c]8([c]91C)C)C)C)C)([Rh]12567([Se]3[C]389%10[BH]%11%12%13[BH]%14%15%16[BH]%17%18%19[BH]%203([BH]3%21%18[BH]%18%15%17[BH]%15%12%14[BH]%128%11[BH]9%203[BH]%21%18%15%12)[C]%10%13%16%19[Se]41)[c]1([c]2([c]5([c]6([c]71C)C)C)C)C)(C#[O])C#[O] |
| Title of publication | Heteronuclear Tungsten and Cobalt Derivatives of the 16-Electron Half-Sandwich Complex Cp*Rh[E2C2(B10H10)] (E = S, Se) |
| Authors of publication | Cai, Shuyi; Jin, Guo-Xin |
| Journal of publication | Organometallics |
| Year of publication | 2005 |
| Journal volume | 24 |
| Journal issue | 22 |
| Pages of publication | 5280 |
| a | 27.721 ± 0.009 Å |
| b | 13.841 ± 0.005 Å |
| c | 25.617 ± 0.009 Å |
| α | 90° |
| β | 114.495 ± 0.004° |
| γ | 90° |
| Cell volume | 8944 ± 5 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0993 |
| Residual factor for significantly intense reflections | 0.0382 |
| Weighted residual factors for significantly intense reflections | 0.0564 |
| Weighted residual factors for all reflections included in the refinement | 0.0664 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.723 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178650 (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 4/07/61. |
4076106.cif |
| 120075 | 2014-07-11 | Adding DOIs to range 4/07 structures. | 4076106.cif |
| 88562 | 2013-09-27 | smi/4 Adding SMILES for boron-containing compounds. |
4076106.cif |
| 50845 | 2012-03-31 | ../uploads/cif-deposit/cod/cif Adding structures of 4076106 via cif-deposit CGI script. |
4076106.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.