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Information card for entry 2007452
Preview
| Coordinates | 2007452.cif |
|---|---|
| Original IUCr paper | HTML |
| Formula | C18 H12 N2 O10 S2 |
|---|---|
| Calculated formula | C18 H12 N2 O10 S2 |
| SMILES | C(#CCOS(=O)(=O)c1ccc(cc1)N(=O)=O)C#CCOS(=O)(=O)c1ccc(cc1)N(=O)=O |
| Title of publication | Monomeric pNBS: Bis(<i>p</i>-nitrobenzenesulfonate) of 2,4-Hexadiyne |
| Authors of publication | Bertault, Marcel; Even, Jacky; Toupet, Loic |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 1998 |
| Journal volume | 54 |
| Journal issue | 7 |
| Pages of publication | 1028 - 1030 |
| a | 10.51 ± 0.003 Å |
| b | 10.288 ± 0.004 Å |
| c | 10.227 ± 0.003 Å |
| α | 90° |
| β | 117.6 ± 0.02° |
| γ | 90° |
| Cell volume | 980 ± 0.6 Å3 |
| Cell temperature | 294 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 | 0.0998 |
| Residual factor for significantly intense reflections | 0.034 |
| Weighted residual factors for all reflections | 0.0954 |
| Weighted residual factors for significantly intense reflections | 0.077 |
| Goodness-of-fit parameter for all reflections | 1.001 |
| Goodness-of-fit parameter for significantly intense reflections | 1.066 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
Version history
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Users of the data should acknowledge the original authors of the
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