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Information card for entry 4070813
Preview
| Coordinates | 4070813.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H54 Cl2 N4 P2 Si6 |
|---|---|
| Calculated formula | C18 H54 Cl2 N4 P2 Si6 |
| SMILES | C[Si](N([Si](C)(C)C)N(P(Cl)P(N(N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)Cl)[Si](C)(C)C)(C)C |
| Title of publication | Titanocene-Mediated Formation of Phosphorus−Phosphorus Bonds |
| Authors of publication | Schaffrath, Markus; Villinger, Alexander; Michalik, Dirk; Rosenthal, Uwe; Schulz, Axel |
| Journal of publication | Organometallics |
| Year of publication | 2008 |
| Journal volume | 27 |
| Journal issue | 7 |
| Pages of publication | 1393 |
| a | 8.762 ± 0.0018 Å |
| b | 9.246 ± 0.0018 Å |
| c | 12.34 ± 0.003 Å |
| α | 77.45 ± 0.03° |
| β | 83.69 ± 0.03° |
| γ | 63.81 ± 0.03° |
| Cell volume | 875.5 ± 0.4 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0214 |
| Residual factor for significantly intense reflections | 0.02 |
| Weighted residual factors for significantly intense reflections | 0.0574 |
| Weighted residual factors for all reflections included in the refinement | 0.0583 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301830 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/07/ Each referenced PubChem compound corresponds to the full crystal structure. |
4070813.cif |
| 178597 | 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 4/07/08. |
4070813.cif |
| 120075 | 2014-07-11 | Adding DOIs to range 4/07 structures. | 4070813.cif |
| 47256 | 2012-03-23 | cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories. |
4070813.cif |
| 42721 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4070813, 4070814 via cif-deposit CGI script. |
4070813.cif |
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Users of the data should acknowledge the original authors of the
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