Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4079876
Preview
| Coordinates | 4079876.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C62 H50 B F24 Mo2 O2 P |
|---|---|
| Calculated formula | C62 H50 B F24 Mo2 O2 P |
| SMILES | [Mo]123456([P](C7CCCCC7)(C7CCCCC7)[Mo]789%10(=O)(C1[C]13=CC=CC=C1)[cH]1[cH]8[cH]9[cH]%10[cH]71)(C#[O])[cH]1[cH]2[cH]6[cH]5[cH]41.[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |
| Title of publication | Electronic Structure and Reactivity of the Carbyne-Bridged Dimolybdenum Radical [Mo2(η5-C5H5)2(μ-CPh)(μ-PCy2)(μ-CO)]+ |
| Authors of publication | Alvarez, M. Angeles; García, M. Esther; García-Vivó, Daniel; Menéndez, Sonia; Ruiz, Miguel A. |
| Journal of publication | Organometallics |
| Year of publication | 2013 |
| Journal volume | 32 |
| Journal issue | 1 |
| Pages of publication | 218 |
| a | 10.0756 ± 0.0002 Å |
| b | 25.5986 ± 0.0006 Å |
| c | 25.8184 ± 0.0005 Å |
| α | 90° |
| β | 105.002 ± 0.001° |
| γ | 90° |
| Cell volume | 6432.2 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0427 |
| Residual factor for significantly intense reflections | 0.0352 |
| Weighted residual factors for significantly intense reflections | 0.1144 |
| Weighted residual factors for all reflections included in the refinement | 0.1181 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.194 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178687 (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 4/07/98. |
4079876.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4079876.cif |
| 74091 | 2013-02-21 | cif/ Adding structures of 4079876, 4079877, 4079878 via cif-deposit CGI script. |
4079876.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.