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Information card for entry 4084492
Preview
| Coordinates | 4084492.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | [η^6^-2,6-Di(tert-butyl)-9,10-dimethoxy-4H-cyclopenta[def]triphenylene]- (η^5^-pentamethylcyclopentadienyl)ruthenium(II) hexafluorophosphate |
|---|---|
| Formula | C41 H51 Cl4 F6 O2 P Ru |
| Calculated formula | C41 H51 Cl4 F6 O2 P Ru |
| SMILES | [Ru]123456789([c]%10%11c%12cc(cc%13Cc%14cc(cc([c]5%11[cH]4[c]3(OC)[c]2([cH]1%10)OC)c%14c%12%13)C(C)(C)C)C(C)(C)C)[c]1([c]9([c]8([c]7([c]61C)C)C)C)C.ClCCl.ClCCl.[P](F)(F)(F)(F)(F)[F-] |
| Title of publication | Site Selectivity of [RuCp*]+Complexation in Cyclopenta[def]triphenylenes |
| Authors of publication | Hoggard, Bryce R.; Larsen, Christopher B.; Lucas, Nigel T. |
| Journal of publication | Organometallics |
| Year of publication | 2014 |
| Journal volume | 33 |
| Journal issue | 21 |
| Pages of publication | 6200 |
| a | 11.6149 ± 0.0005 Å |
| b | 24.122 ± 0.002 Å |
| c | 15.6796 ± 0.0007 Å |
| α | 90° |
| β | 107.781 ± 0.005° |
| γ | 90° |
| Cell volume | 4183.2 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.075 |
| Residual factor for significantly intense reflections | 0.0562 |
| Weighted residual factors for significantly intense reflections | 0.1373 |
| Weighted residual factors for all reflections included in the refinement | 0.1489 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178733 (current) | 2016-03-21 | cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/44. |
4084492.cif |
| 127185 | 2014-11-12 | cif/ Updating files of 4084487, 4084488, 4084489, 4084490, 4084491, 4084492, 4084493, 4084494 Original log message: Adding full bibliography for 4084487--4084494.cif. |
4084492.cif |
| 125248 | 2014-10-10 | cif/ Adding structures of 4084487, 4084488, 4084489, 4084490, 4084491, 4084492, 4084493, 4084494 via cif-deposit CGI script. |
4084492.cif |
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