Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4106641
Preview
| Coordinates | 4106641.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C40 H22 O16 P0 Pd2 Re4 Sb2 |
|---|---|
| Calculated formula | C40 H22 O16 Pd2 Re4 Sb2 |
| SMILES | [Re]12([Sb]34([Re]5([Pd]674([Re]4([Sb]8([Re]([Pd]13648([H]2)[H]7)(C#[O])(C#[O])(C#[O])C#[O])(c1ccccc1)c1ccccc1)(C#[O])(C#[O])(C#[O])C#[O])[C]15=CC=CC=C1)(C#[O])(C#[O])(C#[O])C#[O])c1ccccc1)(C#[O])(C#[O])(C#[O])C#[O] |
| Title of publication | Tetrarhena-heterocycle from the Palladium-Catalyzed Dimerization of Re2(CO)8(μ-SbPh2)(μ-H) Exhibits an Unusual Host-Guest Behavior |
| Authors of publication | Richard D. Adams; William C. Pearl; Yuen Onn Wong; Qiang Zhang; Michael B. Hall; Justin R. Walensky |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2011 |
| Journal volume | 133 |
| Pages of publication | 12994 - 12997 |
| a | 10.8973 ± 0.0015 Å |
| b | 11.0822 ± 0.0015 Å |
| c | 22.043 ± 0.003 Å |
| α | 94.339 ± 0.002° |
| β | 91.57 ± 0.003° |
| γ | 114.493 ± 0.002° |
| Cell volume | 2410.5 ± 0.6 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1389 |
| Residual factor for significantly intense reflections | 0.0667 |
| Weighted residual factors for significantly intense reflections | 0.1372 |
| Weighted residual factors for all reflections included in the refinement | 0.1664 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.965 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178812 (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 4/10/66. |
4106641.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4106641.cif |
| 53443 | 2012-04-19 | cif/ Adding structures of 4106641 via cif-deposit CGI script. |
4106641.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.