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Information card for entry 4112576
Preview
| Coordinates | 4112576.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C33 H73 N P3 Re Si2 |
|---|---|
| Calculated formula | C33 H73 N P3 Re Si2 |
| SMILES | [ReH4]12([P](C[Si](N2[Si](C)(C)C[P]1(C1CCCCC1)C1CCCCC1)(C)C)(C1CCCCC1)C1CCCCC1)[P](C)(C)C |
| Title of publication | Transformation of Acyclic Alkenes to Hydrido Carbynes by (PNPR)Re Complexes |
| Authors of publication | Oleg V. Ozerov; Lori A. Watson; Maren Pink; Kenneth G. Caulton |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2004 |
| Journal volume | 126 |
| Pages of publication | 6363 - 6378 |
| a | 12.5307 ± 0.0003 Å |
| b | 12.6669 ± 0.0003 Å |
| c | 13.3386 ± 0.0003 Å |
| α | 73.288 ± 0.001° |
| β | 77.648 ± 0.001° |
| γ | 75.687 ± 0.001° |
| Cell volume | 1941.4 ± 0.08 Å3 |
| Cell temperature | 121 ± 2 K |
| Ambient diffraction temperature | 121 ± 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 | 0.0407 |
| Residual factor for significantly intense reflections | 0.0311 |
| Weighted residual factors for significantly intense reflections | 0.0588 |
| Weighted residual factors for all reflections included in the refinement | 0.0618 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.019 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 198632 (current) | 2017-07-11 | cod/ (melanie@ameba.ibt.lt) Correcting the '_exptl_absorpt_correction_type' data item 'multi-scan' enumeration values with the help of the cif_fix_values script from the cod-tools package revision 5455. The following command was used : cif_fix_values --fix-misspelled src/cod-tools/trunk/data/replacement-values/replacement_values.lst $i | cif_filter --no-exclude-publication-details -h $i | sponge $i A total of 524 files were changed. |
4112576.cif |
| 178896 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/25. |
4112576.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4112576.cif |
| 64968 | 2012-08-30 | cif/ Adding structures of 4112576 via cif-deposit CGI script. |
4112576.cif |
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Users of the data should acknowledge the original authors of the
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