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Information card for entry 2204308
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| Coordinates | 2204308.cif |
|---|---|
| Structure factors | 2204308.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3,3-Dimethyl-7-phenyl-2-oxa-1,4-dithia-5,6,8,9-tetraaza-3H-cyclopenta[f]azulene 1,1-dioxide |
|---|---|
| Formula | C14 H12 N4 O3 S2 |
| Calculated formula | C14 H12 N4 O3 S2 |
| SMILES | S1c2nnc(n2N=CC2=C1C(OS2(=O)=O)(C)C)c1ccccc1 |
| Title of publication | 3,3-Dimethyl-7-phenyl-2-oxa-1,4-dithia-5,6,8,9-tetraaza-3<i>H</i>-cyclopenta[<i>f</i>]azulene 1,1-dioxide |
| Authors of publication | Li Tian; Lun-Zu Liu |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2004 |
| Journal volume | 60 |
| Journal issue | 10 |
| Pages of publication | o1826 - o1827 |
| a | 7.29 ± 0.002 Å |
| b | 22.131 ± 0.007 Å |
| c | 9.513 ± 0.003 Å |
| α | 90° |
| β | 90.115 ± 0.005° |
| γ | 90° |
| Cell volume | 1534.8 ± 0.8 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0892 |
| Residual factor for significantly intense reflections | 0.0557 |
| Weighted residual factors for significantly intense reflections | 0.1183 |
| Weighted residual factors for all reflections included in the refinement | 0.1323 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.069 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
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