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Information card for entry 4327171
Preview
| Coordinates | 4327171.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C24 H20 N2 O2 S2 |
|---|---|
| Calculated formula | C24 H20 N2 O2 S2 |
| SMILES | s1ccc2c(Nc3ccc(OC)cc3)c(Nc3ccc(OC)cc3)c3c(scc3)c12 |
| 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 | 5.6639 ± 0.0004 Å |
| b | 18.2454 ± 0.0012 Å |
| c | 19.7061 ± 0.0013 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2036.4 ± 0.2 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0451 |
| Residual factor for significantly intense reflections | 0.0351 |
| Weighted residual factors for significantly intense reflections | 0.0836 |
| Weighted residual factors for all reflections included in the refinement | 0.0884 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.992 |
| 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. |
4327171.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. |
4327171.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. |
4327171.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4327171.cif |
| 49950 | 2012-03-29 | ../uploads/cif-deposit/cod/cif Adding structures of 4327171 via cif-deposit CGI script. |
4327171.cif |
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Users of the data should acknowledge the original authors of the
structural data.