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Information card for entry 4063460
Preview
| Coordinates | 4063460.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | BzRu(Cl)MegaF |
|---|---|
| Formula | C27 H13 Cl F18 N2 Ru |
| Calculated formula | C27 H13 Cl F18 N2 Ru |
| SMILES | c1(cc(cc(c1)C(F)(F)F)C(F)(F)F)N1[Ru]23456([cH]7[cH]6[cH]5[cH]4[cH]3[cH]27)([N](=C(C=C1C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)Cl |
| Title of publication | Rational Design of Highly Cytotoxic η6-Arene β-Diketiminato−Ruthenium Complexes |
| Authors of publication | Phillips, Andrew D.; Zava, Olivier; Scopelitti, Rosario; Nazarov, Alexey A.; Dyson, Paul J. |
| Journal of publication | Organometallics |
| Year of publication | 2010 |
| Journal volume | 29 |
| Journal issue | 2 |
| Pages of publication | 417 |
| a | 13.2799 ± 0.0003 Å |
| b | 12.6155 ± 0.0002 Å |
| c | 17.3582 ± 0.0004 Å |
| α | 90° |
| β | 99.075 ± 0.002° |
| γ | 90° |
| Cell volume | 2871.66 ± 0.1 Å3 |
| Cell temperature | 133 ± 2 K |
| Ambient diffraction temperature | 133 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0297 |
| Residual factor for significantly intense reflections | 0.0253 |
| Weighted residual factors for significantly intense reflections | 0.0631 |
| Weighted residual factors for all reflections included in the refinement | 0.0686 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.068 |
| Diffraction radiation wavelength | 0.7107 Å |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178529 (current) | 2016-03-21 | cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/34. |
4063460.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4063460.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4063460.cif |
| 19495 | 2011-05-11 | ../uploads/cif-deposit/cod/cif Adding structures of 4063457, 4063458, 4063459, 4063460, 4063461 via cif-deposit CGI script. |
4063460.cif |
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Users of the data should acknowledge the original authors of the
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