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Information card for entry 7238222
Preview
| Coordinates | 7238222.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Phenylmethanethiol |
|---|---|
| Chemical name | Phenylmethanethiol |
| Formula | C7 H8 S |
| Calculated formula | C7 H8 S |
| Title of publication | Directing role of functional groups in selective generation of C‒H⋯π interactions: In situ cryo-crystallographic studies on benzyl derivatives |
| Authors of publication | Nayak, Susanta K.; Sathishkumar, Ranganathan; Row, T. N. Guru |
| Journal of publication | CrystEngComm |
| Year of publication | 2010 |
| Journal volume | 12 |
| Journal issue | 10 |
| Pages of publication | 3112 |
| a | 5.5515 ± 0.0007 Å |
| b | 14.8529 ± 0.0019 Å |
| c | 8.0053 ± 0.001 Å |
| α | 90° |
| β | 100.668 ± 0.002° |
| γ | 90° |
| Cell volume | 648.68 ± 0.14 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.0279 |
| Residual factor for significantly intense reflections | 0.0272 |
| Weighted residual factors for significantly intense reflections | 0.0748 |
| Weighted residual factors for all reflections included in the refinement | 0.0753 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.105 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 244091 (current) | 2019-11-28 | cif/ Adding structures of 7238218, 7238219, 7238220, 7238221, 7238222, 7238223, 7238224, 7238225 via cif-deposit CGI script. |
7238222.cif |
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Users of the data should acknowledge the original authors of the
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