Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4068448
Preview
| Coordinates | 4068448.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C30 H36 Fe P2 S |
|---|---|
| Calculated formula | C30 H36 Fe P2 S |
| SMILES | [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)P(=S)(C(C)(C)C)C(C)(C)C)[c]1([cH]5[cH]6[cH]7[cH]81)P(c1ccccc1)c1ccccc1 |
| 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 | 13.1591 ± 0.0005 Å |
| b | 13.9408 ± 0.0006 Å |
| c | 14.7454 ± 0.0006 Å |
| α | 90° |
| β | 94.767 ± 0.002° |
| γ | 90° |
| Cell volume | 2695.66 ± 0.19 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0363 |
| Residual factor for significantly intense reflections | 0.0329 |
| Weighted residual factors for significantly intense reflections | 0.0868 |
| Weighted residual factors for all reflections included in the refinement | 0.0891 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| 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. |
4068448.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4068448.cif |
| 39770 | 2012-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4068448 via cif-deposit CGI script. |
4068448.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.