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Information card for entry 4516915
Preview
| Coordinates | 4516915.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C28 H28 N4 O9 S2 |
|---|---|
| Calculated formula | C28 H28 N4 O9 S2 |
| SMILES | S(=O)(=O)(Nc1c2c(N(=O)=O)cc(N(=O)=O)c(NS(=O)(=O)c3ccc(cc3)C)c2ccc1)c1ccc(cc1)C.O1CCCC1 |
| Title of publication | Synthesis of Salts of 1,2,5,6- and 1,4,5,8-Naphthalenetetramine. |
| Authors of publication | Langis-Barsetti, Sophie; Maris, Thierry; Wuest, James D. |
| Journal of publication | ACS omega |
| Year of publication | 2017 |
| Journal volume | 2 |
| Journal issue | 9 |
| Pages of publication | 6023 - 6030 |
| a | 9.2281 ± 0.0003 Å |
| b | 10.7423 ± 0.0004 Å |
| c | 15.1969 ± 0.0005 Å |
| α | 81.895 ± 0.002° |
| β | 84.293 ± 0.002° |
| γ | 76.469 ± 0.002° |
| Cell volume | 1446.58 ± 0.09 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0416 |
| Residual factor for significantly intense reflections | 0.0355 |
| Weighted residual factors for significantly intense reflections | 0.0896 |
| Weighted residual factors for all reflections included in the refinement | 0.0935 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.34139 Å |
| Diffraction radiation type | GaKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4516915.cif |
| 239630 | 2019-11-24 | cif/ Adding structures of 4516915 via cif-deposit CGI script. |
4516915.cif |
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Users of the data should acknowledge the original authors of the
structural data.