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Information card for entry 1502704
Preview
| Coordinates | 1502704.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C F3 N3 O2 S |
|---|---|
| Calculated formula | C F3 N3 O2 S |
| SMILES | S(=O)(=O)(N=N#N)C(F)(F)F |
| Title of publication | Anomeric effects in sulfonyl compounds: an experimental and computational study of fluorosulfonyl azide, FSO(2)N(3), and trifluoromethylsulfonyl azide, CF(3)SO(2)N(3). |
| Authors of publication | Zeng, Xiaoqing; Gerken, Michael; Beckers, Helmut; Willner, Helge |
| Journal of publication | The journal of physical chemistry. A |
| Year of publication | 2010 |
| Journal volume | 114 |
| Journal issue | 28 |
| Pages of publication | 7624 - 7630 |
| a | 5.0666 ± 0.0004 Å |
| b | 17.0136 ± 0.001 Å |
| c | 7.0041 ± 0.0005 Å |
| α | 90° |
| β | 106.13 ± 0.007° |
| γ | 90° |
| Cell volume | 579.99 ± 0.07 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 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 | 0.0449 |
| Residual factor for significantly intense reflections | 0.0316 |
| Weighted residual factors for significantly intense reflections | 0.0673 |
| Weighted residual factors for all reflections included in the refinement | 0.0696 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.977 |
| 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. |
1502704.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. |
1502704.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. |
1502704.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1502704.cif |
| 36657 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 1502704 via cif-deposit CGI script. |
1502704.cif |
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Users of the data should acknowledge the original authors of the
structural data.