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Information card for entry 2241156
Preview
| Coordinates | 2241156.cif |
|---|---|
| Structure factors | 2241156.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 2-Methylsulfanyl-<i>N</i>-[(1<i>H</i>-pyrrol-2-yl)methylidene]aniline methanol monosolvate |
|---|---|
| Formula | C13 H16 N2 O S |
| Calculated formula | C13 H16 N2 O S |
| SMILES | S(c1c(/N=C/c2[nH]ccc2)cccc1)C.OC |
| Title of publication | Structure and spectroscopic properties of <i>N</i>,<i>S</i>-coordinating 2-methylsulfanyl-<i>N</i>-[(1<i>H</i>-pyrrol-2-yl)methylidene]aniline methanol monosolvate |
| Authors of publication | Richards, D. Douglas; Ang, M. Trisha C.; McDonald, Robert; Bierenstiel, Matthias |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 10 |
| Pages of publication | 1136 - 1139 |
| a | 7.5959 ± 0.0004 Å |
| b | 7.0062 ± 0.0004 Å |
| c | 24.4986 ± 0.0014 Å |
| α | 90° |
| β | 98.4543 ± 0.0007° |
| γ | 90° |
| Cell volume | 1289.61 ± 0.12 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 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 | 0.0395 |
| Residual factor for significantly intense reflections | 0.0316 |
| Weighted residual factors for significantly intense reflections | 0.0838 |
| Weighted residual factors for all reflections included in the refinement | 0.0896 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2241156.cif 2241156.hkl |
| 181912 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/11. |
2241156.cif 2241156.hkl |
| 158403 | 2015-09-26 | cif/ hkl/ Adding structures of 2241156 via cif-deposit CGI script. |
2241156.cif 2241156.hkl |
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Users of the data should acknowledge the original authors of the
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