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Information card for entry 1508905
Preview
| Coordinates | 1508905.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Common name | 1a in manuscript |
|---|---|
| Formula | C16 H20 N2 Se Si2 |
| Calculated formula | C16 H20 N2 Se Si2 |
| SMILES | [Si](C#Cc1c2n[se]nc2c(C#C[Si](C)(C)C)cc1)(C)(C)C |
| Title of publication | From thia- to selenadiazoles: changing interaction priority. |
| Authors of publication | Lindner, Benjamin D.; Coombs, Benjamin A.; Schaffroth, Manuel; Engelhart, Jens U.; Tverskoy, Olena; Rominger, Frank; Hamburger, Manuel; Bunz, Uwe H. F. |
| Journal of publication | Organic letters |
| Year of publication | 2013 |
| Journal volume | 15 |
| Journal issue | 3 |
| Pages of publication | 666 - 669 |
| a | 10.8314 ± 0.0008 Å |
| b | 15.999 ± 0.0012 Å |
| c | 12.6094 ± 0.0009 Å |
| α | 90° |
| β | 115.323 ± 0.002° |
| γ | 90° |
| Cell volume | 1975.1 ± 0.3 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0564 |
| Residual factor for significantly intense reflections | 0.0343 |
| Weighted residual factors for significantly intense reflections | 0.0776 |
| Weighted residual factors for all reflections included in the refinement | 0.0855 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.006 |
| 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. |
1508905.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. |
1508905.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. |
1508905.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1508905.cif |
| 74053 | 2013-02-21 | cif/ Adding structures of 1508905, 1508906, 1508907, 1508908, 1508909, 1508910, 1508911 via cif-deposit CGI script. |
1508905.cif |
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Users of the data should acknowledge the original authors of the
structural data.