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Information card for entry 7216615
Preview
| Coordinates | 7216615.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H10 N2 S5 |
|---|---|
| Calculated formula | C18 H10 N2 S5 |
| SMILES | S1SSSc2c(sc3[nH]c4c(c23)cccc4)c2c1[nH]c1ccccc21 |
| Title of publication | Thionation of bisindole derivatives with P4S10 or elemental sulfur |
| Authors of publication | Janosik, Tomasz; Bergman, Jan; Stensland, Birgitta; Stålhandske, Claes |
| Journal of publication | Journal of the Chemical Society, Perkin Transactions 1 |
| Year of publication | 2002 |
| Journal issue | 3 |
| Pages of publication | 330 |
| a | 8.909 ± 0.001 Å |
| b | 15.535 ± 0.001 Å |
| c | 12.651 ± 0.001 Å |
| α | 90 ± 0.01° |
| β | 101.26 ± 0.01° |
| γ | 90 ± 0.01° |
| Cell volume | 1717.2 ± 0.3 Å3 |
| Cell temperature | 295 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.102 |
| Residual factor for significantly intense reflections | 0.036 |
| Weighted residual factors for all reflections | 0.04 |
| Weighted residual factors for significantly intense reflections | 0.036 |
| Weighted residual factors for all reflections included in the refinement | 0.036 |
| Goodness-of-fit parameter for all reflections | 1.939 |
| Goodness-of-fit parameter for significantly intense reflections | 1.409 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.409 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7216615.cif |
| 176453 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7216615.cif |
| 116883 | 2014-06-14 | cif/ Adding structures of 7216614, 7216615 via cif-deposit CGI script. |
7216615.cif |
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Users of the data should acknowledge the original authors of the
structural data.