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Information card for entry 1542453
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| Coordinates | 1542453.cif |
|---|---|
| Structure factors | 1542453.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 2-(Phenylsulfanyl)aniline |
|---|---|
| Formula | C12 H11 N S |
| Calculated formula | C12 H11 N S |
| SMILES | S(c1c(N)cccc1)c1ccccc1 |
| Title of publication | 2-(Phenylsulfanyl)aniline |
| Authors of publication | Mdluli, Velabo; Golen, James A.; Manke, David R. |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 1 |
| Pages of publication | x152489 |
| a | 17.743 ± 0.0007 Å |
| b | 37.3075 ± 0.0019 Å |
| c | 6.142 ± 0.0002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4065.7 ± 0.3 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 119.99 K |
| Number of distinct elements | 4 |
| Space group number | 43 |
| Hermann-Mauguin space group symbol | F d d 2 |
| Hall space group symbol | F 2 -2d |
| Residual factor for all reflections | 0.0258 |
| Residual factor for significantly intense reflections | 0.0229 |
| Weighted residual factors for significantly intense reflections | 0.0538 |
| Weighted residual factors for all reflections included in the refinement | 0.0554 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.098 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181861 (current) | 2016-04-06 | hkl/ (antanas@echidna.ibt.lt) Adding IUCr specific svn headers to multiple entries in range 1. |
1542453.cif 1542453.hkl |
| 177500 | 2016-03-04 | cif/ Updating files of 1542453 Original log message: Adding full bibliography for 1542453.cif. |
1542453.cif 1542453.hkl |
| 176753 | 2016-02-19 | cif/1/54/ Fixing paper titles for structures from IUCrData journal. |
1542453.cif 1542453.hkl |
| 176509 | 2016-02-17 | cif/ hkl/ Adding structures of 1542453 via cif-deposit CGI script. |
1542453.cif 1542453.hkl |
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Users of the data should acknowledge the original authors of the
structural data.