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Information card for entry 4068449
Preview
| Coordinates | 4068449.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C30 H36 Fe P2 S Se |
|---|---|
| Calculated formula | C30 H36 Fe P2 S Se |
| SMILES | [Fe]12345678([c]9(P(=[Se])(C(C)(C)C)C(C)(C)C)[cH]1[cH]2[cH]3[cH]49)[c]1(P(=S)(c2ccccc2)c2ccccc2)[cH]5[cH]6[cH]7[cH]81 |
| Title of publication | Synthesis, Characterization, and Electrochemistry of Compounds Containing 1-Diphenylphosphino-1′-(di-tert-butylphosphino)ferrocene (dppdtbpf) |
| Authors of publication | Kahn, Sarah L.; Breheney, Meghan K.; Martinak, Sarah L.; Fosbenner, Stephanie M.; Seibert, Ashley R.; Kassel, W. Scott; Dougherty, William G.; Nataro, Chip |
| Journal of publication | Organometallics |
| Year of publication | 2009 |
| Journal volume | 28 |
| Journal issue | 7 |
| Pages of publication | 2119 |
| a | 13.2042 ± 0.0007 Å |
| b | 12.4223 ± 0.0006 Å |
| c | 17.7166 ± 0.001 Å |
| α | 90° |
| β | 102.65 ± 0.002° |
| γ | 90° |
| Cell volume | 2835.5 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0553 |
| Residual factor for significantly intense reflections | 0.044 |
| Weighted residual factors for significantly intense reflections | 0.1391 |
| Weighted residual factors for all reflections included in the refinement | 0.1857 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.077 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178574 (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 4/06/84. |
4068449.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4068449.cif |
| 39771 | 2012-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4068449 via cif-deposit CGI script. |
4068449.cif |
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Users of the data should acknowledge the original authors of the
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