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Information card for entry 1506452
Preview
| Coordinates | 1506452.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Common name | 23beta_in_paper |
|---|---|
| Formula | C6 H9 I S3 |
| Calculated formula | C6 H9 I S3 |
| SMILES | [I-].S(C1=C(SC)[C+]1SC)C |
| Title of publication | Sterically stabilized cyclopropenonophanes and an electronically stabilized cyclopropenethionophane: syntheses, structural properties, and reactivity. |
| Authors of publication | Werz, Daniel B.; Schuster, Andreea; Gleiter, Rolf; Rominger, Frank |
| Journal of publication | Organic letters |
| Year of publication | 2005 |
| Journal volume | 7 |
| Journal issue | 5 |
| Pages of publication | 917 - 920 |
| a | 6.5122 ± 0.0004 Å |
| b | 7.7517 ± 0.0005 Å |
| c | 11.2286 ± 0.0008 Å |
| α | 74.596 ± 0.002° |
| β | 83.282 ± 0.002° |
| γ | 74.962 ± 0.002° |
| Cell volume | 527.05 ± 0.06 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0445 |
| Residual factor for significantly intense reflections | 0.0288 |
| Weighted residual factors for significantly intense reflections | 0.0501 |
| Weighted residual factors for all reflections included in the refinement | 0.0539 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.005 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1506452.cif |
| 201954 | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1506452.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1506452.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1506452.cif |
| 50323 | 2012-03-31 | ../uploads/cif-deposit/cod/cif Adding structures of 1506445, 1506446, 1506447, 1506448, 1506449, 1506450, 1506451, 1506452, 1506453 via cif-deposit CGI script. |
1506452.cif |
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Users of the data should acknowledge the original authors of the
structural data.