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Information card for entry 2228702
Preview
| Coordinates | 2228702.cif |
|---|---|
| Structure factors | 2228702.hkl |
| Original IUCr paper | HTML |
| Chemical name | (η^6^-Benzene){2-[2-(<i>tert</i>-butylsulfanyl)phenyl]pyridine- κ^2^<i>N</i>,<i>S</i>}chloridoruthenium(II) hexafluoridophosphate |
|---|---|
| Formula | C21 H23 Cl F6 N P Ru S |
| Calculated formula | C21 H23 Cl F6 N P Ru S |
| SMILES | [Ru]123456(Cl)([S](c7c(c8[n]1cccc8)cccc7)C(C)(C)C)[cH]1[cH]2[cH]3[cH]4[cH]5[cH]61.[P](F)(F)(F)(F)(F)[F-] |
| Title of publication | (η^6^-Benzene){2-[2-(<i>tert</i>-butylsulfanyl)phenyl]pyridine-κ^2^<i>N</i>,<i>S</i>}chloridoruthenium(II) hexafluoridophosphate |
| Authors of publication | Hirotsu, Masakazu; Yogi, Akira; Kinoshita, Isamu |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 1 |
| Pages of publication | m63 |
| a | 16.638 ± 0.004 Å |
| b | 10.5589 ± 0.0019 Å |
| c | 14.327 ± 0.003 Å |
| α | 90° |
| β | 110.758 ± 0.004° |
| γ | 90° |
| Cell volume | 2353.6 ± 0.9 Å3 |
| Cell temperature | 193.1 K |
| Ambient diffraction temperature | 193.1 K |
| Number of distinct elements | 8 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.0417 |
| Residual factor for significantly intense reflections | 0.0369 |
| Weighted residual factors for all reflections included in the refinement | 0.0783 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181208 (current) | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/87. |
2228702.cif 2228702.hkl |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
2228702.cif 2228702.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228702.cif 2228702.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2228702.cif 2228702.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228702.cif 2228702.hkl |
| 11387 | 2011-02-15 | hkl/: Adding Reflection data for the recently deposited IUCr-originating structures. | 2228702.cif 2228702.hkl |
| 9834 | 2011-02-10 | ../uploads/cif-deposit/cod/cif Adding structures of 2228702 via cif-deposit CGI script. |
2228702.cif |
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Users of the data should acknowledge the original authors of the
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