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Information card for entry 7018168
Preview
| Coordinates | 7018168.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C31 H26 F3 P S |
|---|---|
| Calculated formula | C31 H26 F3 P S |
| SMILES | [P@]1(=S)(C=C(c2c([C@@H]1c1ccccc1)cccc2)c1ccc(cc1)C(F)(F)F)c1c(cc(cc1C)C)C.[P@@]1(=S)(C=C(c2c([C@H]1c1ccccc1)cccc2)c1ccc(cc1)C(F)(F)F)c1c(cc(cc1C)C)C |
| Title of publication | Facile synthesis of luminescent benzo-1,2-dihydrophosphinines from a phosphaalkene. |
| Authors of publication | Pavelka, Laura C.; Baines, Kim M. |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2012 |
| Journal volume | 41 |
| Journal issue | 11 |
| Pages of publication | 3294 - 3301 |
| a | 10.684 ± 0.002 Å |
| b | 10.885 ± 0.002 Å |
| c | 13.114 ± 0.003 Å |
| α | 69.32 ± 0.03° |
| β | 74.49 ± 0.03° |
| γ | 74.93 ± 0.03° |
| Cell volume | 1351.5 ± 0.6 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1064 |
| Residual factor for significantly intense reflections | 0.0619 |
| Weighted residual factors for significantly intense reflections | 0.1745 |
| Weighted residual factors for all reflections included in the refinement | 0.2005 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.07 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301847 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/01/ Each referenced PubChem compound corresponds to the full crystal structure. |
7018168.cif |
| 179885 | 2016-03-25 | cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/81. |
7018168.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7018168.cif |
| 37671 | 2012-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 7018166, 7018167, 7018168 via cif-deposit CGI script. |
7018168.cif |
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