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Information card for entry 7010495
Preview
| Coordinates | 7010495.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C9 H17 Cl3 N5 O3 Ru S |
|---|---|
| Calculated formula | C9 H17 Cl3 N5 O3 Ru S |
| SMILES | [Ru](Cl)(Cl)(Cl)([OH2])([S](=O)(C)C)[n]1c2c(nc([nH]c2=O)N)n(c1)CC |
| Title of publication | Ruthenium‒carbon bond formation via cyclometallation of a nucleobase |
| Authors of publication | Price, Clayton; Shipman, Michelle A.; Gummerson, Sarah L.; Houlton, Andrew; Clegg, William; Elsegood, Mark R. J. |
| Journal of publication | Journal of the Chemical Society, Dalton Transactions |
| Year of publication | 2001 |
| Journal issue | 4 |
| Pages of publication | 353 |
| a | 8.5032 ± 0.0007 Å |
| b | 24.3211 ± 0.0019 Å |
| c | 8.1957 ± 0.0006 Å |
| α | 90° |
| β | 91.942 ± 0.002° |
| γ | 90° |
| Cell volume | 1694 ± 0.2 Å3 |
| Cell temperature | 160 ± 2 K |
| Ambient diffraction temperature | 160 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0747 |
| Residual factor for significantly intense reflections | 0.0473 |
| Weighted residual factors for significantly intense reflections | 0.1102 |
| Weighted residual factors for all reflections included in the refinement | 0.1226 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211332 (current) | 2018-10-05 | cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter. |
7010495.cif |
| 179808 | 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 7/01/04. |
7010495.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7010495.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7010495.cif |
| 3896 | 2010-12-08 | cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/. |
7010495.cif |
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