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Information card for entry 2242963
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| Coordinates | 2242963.cif |
|---|---|
| Structure factors | 2242963.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | <i>N</i>,<i>N</i>'-Bis[3-(methylsulfanyl)propyl]-1,8:4,5-naphthalenetetracarboxylic diimide |
|---|---|
| Formula | C22 H22 N2 O4 S2 |
| Calculated formula | C22 H22 N2 O4 S2 |
| SMILES | S(C)CCCN1C(=O)c2c3c(C1=O)ccc1C(=O)N(CCCSC)C(=O)c(c31)cc2 |
| Title of publication | Crystal structure of <i>N</i>,<i>N</i>'-bis[3-(methylsulfanyl)propyl]-1,8:4,5-naphthalenetetracarboxylic diimide |
| Authors of publication | Park, Juhyeon; Lee, Seung Heon; Choi, Myong Yong; Moon, Cheol Joo; Kim, Tae Ho |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 6 |
| Pages of publication | 934 - 938 |
| a | 8.05 ± 0.0002 Å |
| b | 4.9407 ± 0.0001 Å |
| c | 24.9626 ± 0.0007 Å |
| α | 90° |
| β | 94.333 ± 0.002° |
| γ | 90° |
| Cell volume | 989.99 ± 0.04 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0556 |
| Residual factor for significantly intense reflections | 0.042 |
| Weighted residual factors for significantly intense reflections | 0.0948 |
| Weighted residual factors for all reflections included in the refinement | 0.1006 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 215650 (current) | 2019-06-01 | cif/ hkl/ Adding structures of 2242963 via cif-deposit CGI script. |
2242963.cif 2242963.hkl |
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Users of the data should acknowledge the original authors of the
structural data.