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Information card for entry 7010608
Preview
| Coordinates | 7010608.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | [Re(CO)3(P3C2tBu2)] |
|---|---|
| Formula | C13 H18 O3 P3 Re |
| Calculated formula | C13 H18 O3 P3 Re |
| Title of publication | Electronic structure of [M(η-P3C2But2)(CO)3] (M = Mn or Re): a study by photoelectron spectroscopy and density functional calculations |
| Authors of publication | Al-Ktaifani, Mahmoud; Green, Jennifer C.; Hitchcock, Peter B.; Nixon, John F. |
| Journal of publication | Journal of the Chemical Society, Dalton Transactions |
| Year of publication | 2001 |
| Journal issue | 11 |
| Pages of publication | 1726 |
| a | 6.4454 ± 0.0004 Å |
| b | 6.8624 ± 0.0004 Å |
| c | 19.0731 ± 0.0011 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 843.62 ± 0.09 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 31 |
| Hermann-Mauguin space group symbol | P n 21 m |
| Hall space group symbol | P -2 -2bc |
| Residual factor for all reflections | 0.0368 |
| Residual factor for significantly intense reflections | 0.036 |
| Weighted residual factors for significantly intense reflections | 0.0944 |
| Weighted residual factors for all reflections included in the refinement | 0.0952 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.111 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 213973 (current) | 2019-03-05 | cod/ Removed potentially copyrighted or irrelevant data items from 1289 entries. |
7010608.cif |
| 179810 | 2016-03-25 | cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/06. |
7010608.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7010608.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7010608.cif |
| 3896 | 2010-12-08 | cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/. |
7010608.cif |
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