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Information card for entry 4111774
Preview
| Coordinates | 4111774.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C53 H52 N2 P2 Ru |
|---|---|
| Calculated formula | C53 H52 N2 P2 Ru |
| SMILES | [Ru]123456([N](c7ccccc7)=P(C1P(=[N]2c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[c]1([c]3([c]4([c]6([c]51C)C)C)C)C.c1ccccc1 |
| Title of publication | Exceptionally Facile CO Addition to a Saturated Ruthenium Complex |
| Authors of publication | Christine Bibal; Yegor D. Smurnyy; Maren Pink; Kenneth G. Caulton |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2005 |
| Journal volume | 127 |
| Pages of publication | 8944 - 8945 |
| a | 10.9696 ± 0.0009 Å |
| b | 11.216 ± 0.001 Å |
| c | 19.9887 ± 0.0018 Å |
| α | 74.715 ± 0.002° |
| β | 76.962 ± 0.002° |
| γ | 67.327 ± 0.002° |
| Cell volume | 2167.6 ± 0.3 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0318 |
| Residual factor for significantly intense reflections | 0.0264 |
| Weighted residual factors for significantly intense reflections | 0.0703 |
| Weighted residual factors for all reflections included in the refinement | 0.0735 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| 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. |
4111774.cif |
| 178888 | 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 4/11/17. |
4111774.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4111774.cif |
| 63379 | 2012-07-27 | cif/ Adding structures of 4111774 via cif-deposit CGI script. |
4111774.cif |
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Users of the data should acknowledge the original authors of the
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