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Information card for entry 1549587
Preview
| Coordinates | 1549587.cif |
|---|---|
| Structure factors | 1549587.hkl |
| Original IUCr paper | HTML |
| Chemical name | Naphthalene-2,6-diyl bis(4-methylbenzenesulfonate) |
|---|---|
| Formula | C24 H20 O6 S2 |
| Calculated formula | C24 H20 O6 S2 |
| SMILES | S(=O)(=O)(Oc1ccc2c(c1)ccc(OS(=O)(=O)c1ccc(cc1)C)c2)c1ccc(cc1)C |
| Title of publication | Naphthalene-2,6-diyl bis(4-methylbenzenesulfonate) |
| Authors of publication | Piontek, Aleksandra; Siodłak, Dawid; Zarychta, Bartosz |
| Journal of publication | IUCrData |
| Year of publication | 2018 |
| Journal volume | 3 |
| Journal issue | 6 |
| Pages of publication | x180890 |
| a | 12.227 ± 0.0003 Å |
| b | 5.7229 ± 0.0001 Å |
| c | 15.9353 ± 0.0005 Å |
| α | 90° |
| β | 109.869 ± 0.003° |
| γ | 90° |
| Cell volume | 1048.68 ± 0.05 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 4 |
| 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 | 0.0333 |
| Residual factor for significantly intense reflections | 0.0284 |
| Weighted residual factors for significantly intense reflections | 0.0805 |
| Weighted residual factors for all reflections included in the refinement | 0.0823 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.084 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 208586 (current) | 2018-06-21 | cif/ hkl/ Adding structures of 1549587 via cif-deposit CGI script. |
1549587.cif 1549587.hkl |
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Users of the data should acknowledge the original authors of the
structural data.