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Information card for entry 4071670
Preview
| Coordinates | 4071670.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Common name | S=P(Pic)Ph2 |
|---|---|
| Chemical name | Diphenyl-(2-picolyl)phosphane sulfide |
| Formula | C18 H16 N P S |
| Calculated formula | C18 H16 N P S |
| SMILES | c1(ccccc1)P(c1ccccc1)(Cc1ccccn1)=S |
| Title of publication | Heteroaromatic Substituted Phosphoranes with Enhanced Hemilabile Character |
| Authors of publication | Kling, Christian; Ott, Holger; Schwab, Gerald; Stalke, Dietmar |
| Journal of publication | Organometallics |
| Year of publication | 2008 |
| Journal volume | 27 |
| Journal issue | 19 |
| Pages of publication | 5038 |
| a | 12.4129 ± 0.0007 Å |
| b | 7.3039 ± 0.0005 Å |
| c | 17.1658 ± 0.0011 Å |
| α | 90° |
| β | 99.485 ± 0.005° |
| γ | 90° |
| Cell volume | 1535.02 ± 0.17 Å3 |
| Cell temperature | 133 ± 2 K |
| Ambient diffraction temperature | 133 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.035 |
| Residual factor for significantly intense reflections | 0.0268 |
| Weighted residual factors for significantly intense reflections | 0.0651 |
| Weighted residual factors for all reflections included in the refinement | 0.067 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| 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. |
4071670.cif |
| 201982 | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4071670.cif |
| 178605 | 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 4/07/16. |
4071670.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4071670.cif |
| 47256 | 2012-03-23 | cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories. |
4071670.cif |
| 43970 | 2012-03-15 | ../uploads/cif-deposit/cod/cif Adding structures of 4071670, 4071671, 4071672 via cif-deposit CGI script. |
4071670.cif |
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Users of the data should acknowledge the original authors of the
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