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Information card for entry 7151645
Preview
| Coordinates | 7151645.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C18 H18 F3 N O3 S2 |
|---|---|
| Calculated formula | C18 H18 F3 N O3 S2 |
| SMILES | c1(sc2ccccc2[n+]1CCC#C)C#CCCCC.C(F)(F)(F)S(=O)(=O)[O-] |
| Title of publication | Nitrogen heteroaromatic cations by [2+2+2] cycloaddition. |
| Authors of publication | Čížková, Martina; Kolivoška, Viliam; Císařová, Ivana; Šaman, David; Pospíšil, Lubomír; Teplý, Filip |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2011 |
| Journal volume | 9 |
| Journal issue | 2 |
| Pages of publication | 450 - 462 |
| a | 12.175 ± 0.0002 Å |
| b | 10.9843 ± 0.0002 Å |
| c | 14.5988 ± 0.0002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1952.35 ± 0.05 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P c a 21 |
| Hall space group symbol | P 2c -2ac |
| Residual factor for all reflections | 0.0362 |
| Residual factor for significantly intense reflections | 0.0333 |
| Weighted residual factors for significantly intense reflections | 0.0864 |
| Weighted residual factors for all reflections included in the refinement | 0.0893 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7151645.cif |
| 202017 | 2017-10-14 | cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
7151645.cif |
| 180302 | 2016-03-26 | cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/16. |
7151645.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7151645.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7151645.cif |
| 14972 | 2011-03-12 | ../uploads/cif-deposit/cod/cif Adding structures of 7151644, 7151645, 7151646, 7151647, 7151648 via cif-deposit CGI script. |
7151645.cif |
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Users of the data should acknowledge the original authors of the
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