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Information card for entry 7027580
Preview
| Coordinates | 7027580.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H15 I6 P S |
|---|---|
| Calculated formula | C18 H15 I6 P S |
| Title of publication | A new assembly of diiodine molecules at the triphenylphosphine sulfide template † |
| Authors of publication | Arca, Massimiliano; Demartin, Francesco; Devillanova, Francesco A.; Garau, Alessandra; Isaia, Francesco; Lippolis, Vito; Verani, Gaetano |
| Journal of publication | Journal of the Chemical Society, Dalton Transactions |
| Year of publication | 1999 |
| Journal issue | 17 |
| Pages of publication | 3069 |
| a | 13.335 ± 0.006 Å |
| b | 9.672 ± 0.003 Å |
| c | 21.022 ± 0.005 Å |
| α | 90° |
| β | 102.87 ± 0.03° |
| γ | 90° |
| Cell volume | 2643.2 ± 1.6 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.063 |
| Residual factor for significantly intense reflections | 0.036 |
| Weighted residual factors for significantly intense reflections | 0.049 |
| Goodness-of-fit parameter for all reflections | 1.681 |
| Goodness-of-fit parameter for significantly intense reflections | 1.904 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301848 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
7027580.cif |
| 288193 | 2023-12-08 | cod/ Corrected misspelt data names in multiple entries using the 'cif_correct_tags' program and a data names replacement file from cod-tools revision 9828. This change affected only the misspelt variants of the '_exptl_absorpt_process_details' data name. |
7027580.cif |
| 179981 | 2016-03-25 | cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/75. |
7027580.cif |
| 95496 | 2014-01-28 | cif/ Adding structures of 7027580 via cif-deposit CGI script. |
7027580.cif |
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Users of the data should acknowledge the original authors of the
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