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Information card for entry 4074695
Preview
| Coordinates | 4074695.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C78 H116 Cl4 F12 Fe2 O28 P8 Pd4 S4 |
|---|---|
| Calculated formula | C78 H116 Cl4 F12 Fe2 O28 P8 Pd4 S4 |
| SMILES | FC(F)(S(=O)(=O)[O-])F.FC(S(=O)(=O)[O-])(F)F.O([P]1(OCC)[Pd]2345([P](OCC)(OCC)[c]67[cH]8[cH]9[cH]%10[cH]6[Fe]6%11%12%13789%10[c]71[cH]%13[cH]%12[cH]%11[cH]67)[c]1([P](OCC)(OCC)[Pd]6789%10[P](OCC)(OCC)[c]%11%12[cH]%13[cH]%14[cH]%15[cH]%11[Pd]%12%13%14%15([P](OCC)(OCC)[c]%11%12[cH]%13[cH]%14[cH]%15[cH]%11[Pd]%11%12%13%14%15[P]([c]%12%13[cH]%14[cH]%15[cH]%16[cH]%12[Fe]%12%17%18%19%13%14%15%16[c]%13([cH]%12[cH]%17[cH]%18[cH]%19%13)[P]%11(OCC)OCC)(OCC)OCC)[P](OCC)(OCC)[c]%11%10[cH]8[cH]7[cH]6[cH]9%11)[cH]2[cH]5[cH]3[cH]41)CC.C(Cl)Cl.FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=O)[O-].C(Cl)Cl |
| Title of publication | Unusual Transformation of [Fe{η5-C5H4P(OEt)2}2Pd(H2O)2](OTf)2to a Hexanuclear Cyclopentadienylpalladium Complex |
| Authors of publication | Kalsin, A. M.; Petrovsky, P. V.; Lyssenko, K. A.; Gusev, O. V. |
| Journal of publication | Organometallics |
| Year of publication | 2006 |
| Journal volume | 25 |
| Journal issue | 8 |
| Pages of publication | 1854 |
| a | 12.693 ± 0.0012 Å |
| b | 32.431 ± 0.003 Å |
| c | 13.2218 ± 0.0012 Å |
| α | 90° |
| β | 100.196 ± 0.002° |
| γ | 90° |
| Cell volume | 5356.8 ± 0.9 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 9 |
| 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 | 0.0856 |
| Residual factor for significantly intense reflections | 0.0581 |
| Weighted residual factors for significantly intense reflections | 0.1253 |
| Weighted residual factors for all reflections included in the refinement | 0.1333 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.077 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178635 (current) | 2016-03-21 | cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/46. |
4074695.cif |
| 120075 | 2014-07-11 | Adding DOIs to range 4/07 structures. | 4074695.cif |
| 48675 | 2012-03-27 | ../uploads/cif-deposit/cod/cif Adding structures of 4074695 via cif-deposit CGI script. |
4074695.cif |
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Users of the data should acknowledge the original authors of the
structural data.