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Information card for entry 4327175
Preview
| Coordinates | 4327175.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C25 H18 F3 N2 O5 P S3 |
|---|---|
| Calculated formula | C25 H18 F3 N2 O5 P S3 |
| SMILES | P1=[N+](c2ccc(OC)cc2)c2c(N1c1ccc(OC)cc1)c1c(scc1)c1sccc21.S(=O)(=O)([O-])C(F)(F)F |
| Title of publication | Group 15 Pnictenium Cations Supported by a Conjugated Bithiophene Backbone |
| Authors of publication | Jacquelyn T. Price; Melanie Lui; Nathan D. Jones; Paul J. Ragogna |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2011 |
| Journal volume | 50 |
| Pages of publication | 12810 - 12817 |
| a | 10.27 ± 0.002 Å |
| b | 11.016 ± 0.002 Å |
| c | 12.46 ± 0.003 Å |
| α | 90° |
| β | 112.43 ± 0.03° |
| γ | 90° |
| Cell volume | 1303 ± 0.5 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.1452 |
| Residual factor for significantly intense reflections | 0.0632 |
| Weighted residual factors for significantly intense reflections | 0.1439 |
| Weighted residual factors for all reflections included in the refinement | 0.1962 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.977 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301838 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/32/ Each referenced PubChem compound corresponds to the full crystal structure. |
4327175.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. |
4327175.cif |
| 179374 | 2016-03-23 | cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/71. |
4327175.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4327175.cif |
| 49954 | 2012-03-29 | ../uploads/cif-deposit/cod/cif Adding structures of 4327175 via cif-deposit CGI script. |
4327175.cif |
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Users of the data should acknowledge the original authors of the
structural data.