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Information card for entry 4109201
Preview
| Coordinates | 4109201.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C54 H45 Br4 P3 Re6 S7 |
|---|---|
| Calculated formula | C54 H45 Br4 P3 Re6 S7 |
| SMILES | [Re]1234567([Re]89%10%11%12%13([Re]%14%15%16%171([Re]1%18%19%209([Re]9%2128([Re]3%141(Br)([Br]%189)([S]4%21)([S]%16%20)[S]6%17)(Br)([S]5%10)[S]%11%19)(Br)[S]%12%15)([S]7%13)[P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1 |
| Title of publication | Cluster Core Controlled Reactions of Substitution of Terminal Bromide Ligands by Triphenylphosphine in Octahedral Rhenium Chalcobromide Complexes |
| Authors of publication | Michael A. Shestopalov; Yuri V. Mironov; Konstantin A. Brylev; Svetlana G. Kozlova; Vladimir E. Fedorov; Hartmut Spies; Hans-Jürgen Pietzsch; Holger Stephan; Gerhard Geipel; Gerd Bernhard |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2007 |
| Journal volume | 129 |
| Pages of publication | 3714 - 3721 |
| a | 11.6455 ± 0.0003 Å |
| b | 14.8271 ± 0.0004 Å |
| c | 20.1655 ± 0.0005 Å |
| α | 76.738 ± 0.001° |
| β | 74.951 ± 0.001° |
| γ | 67.853 ± 0.001° |
| Cell volume | 3080.6 ± 0.14 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0471 |
| Residual factor for significantly intense reflections | 0.0313 |
| Weighted residual factors for significantly intense reflections | 0.0885 |
| Weighted residual factors for all reflections included in the refinement | 0.0947 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.08 |
| 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 |
|---|---|---|---|
| 178838 (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 4/10/92. |
4109201.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4109201.cif |
| 57956 | 2012-05-23 | cif/ Adding structures of 4109201 via cif-deposit CGI script. |
4109201.cif |
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Users of the data should acknowledge the original authors of the
structural data.