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Information card for entry 2240900
Preview
| Coordinates | 2240900.cif |
|---|---|
| Structure factors | 2240900.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 3-{[4-(<i>tert</i>-Butylsulfanyl)phenyl]ethynyl}-1-iodo-azulene |
|---|---|
| Formula | C22 H19 I S |
| Calculated formula | C22 H19 I S |
| SMILES | Ic1cc(c2cccccc12)C#Cc1ccc(SC(C)(C)C)cc1 |
| Title of publication | Crystal structure of 1-iodo-3-{[4-(<i>tert</i>-butylsulfanyl)phenyl]ethynyl}azulene |
| Authors of publication | Förster, Sebastian; Seichter, Wilhelm; Weber, Edwin |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 8 |
| Pages of publication | o544 - o545 |
| a | 12.7222 ± 0.0002 Å |
| b | 11.9892 ± 0.0002 Å |
| c | 13.7895 ± 0.0003 Å |
| α | 90° |
| β | 113.851 ± 0.001° |
| γ | 90° |
| Cell volume | 1923.68 ± 0.06 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0245 |
| Residual factor for significantly intense reflections | 0.021 |
| Weighted residual factors for significantly intense reflections | 0.057 |
| Weighted residual factors for all reflections included in the refinement | 0.0594 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181909 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/09 |
2240900.cif 2240900.hkl |
| 139978 | 2015-07-04 | cif/ hkl/ Adding structures of 2240900 via cif-deposit CGI script. |
2240900.cif 2240900.hkl |
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Users of the data should acknowledge the original authors of the
structural data.