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Information card for entry 4106640
Preview
| Coordinates | 4106640.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C40 H22 O16 Re4 Sb2 |
|---|---|
| Calculated formula | C40 H22 O16 Re4 Sb2 |
| SMILES | C(#[O])[Re]1(C#[O])(C#[O])(C#[O])[Sb](c2ccccc2)(c2ccccc2)[Re](C#[O])(C#[O])(C#[O])(C#[O])[H][Re](C#[O])(C#[O])([Sb](c2ccccc2)(c2ccccc2)[Re]([H]1)(C#[O])(C#[O])(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 | 19.9667 ± 0.0018 Å |
| b | 13.528 ± 0.0012 Å |
| c | 19.2161 ± 0.0017 Å |
| α | 90° |
| β | 118.476 ± 0.002° |
| γ | 90° |
| Cell volume | 4562.5 ± 0.7 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.034 |
| Residual factor for significantly intense reflections | 0.0247 |
| Weighted residual factors for significantly intense reflections | 0.0465 |
| Weighted residual factors for all reflections included in the refinement | 0.0493 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301832 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure. |
4106640.cif |
| 178812 | 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. |
4106640.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4106640.cif |
| 53442 | 2012-04-19 | cif/ Adding structures of 4106640 via cif-deposit CGI script. |
4106640.cif |
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Users of the data should acknowledge the original authors of the
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