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Information card for entry 7027471
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Coordinates | 7027471.cif |
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Original paper (by DOI) | HTML |
Chemical name | 4,4-bis(methylthio)-1,3-dithiole-2-thione-diiodine |
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Formula | C5 H6 I2 S5 |
Calculated formula | C5 H6 I2 S5 |
SMILES | [I](I)[S]=C1SC(=C(S1)SC)SC |
Title of publication | Reaction of thiones with dihalogens; comparison of the solid state structures of 4,5-bis(methylsulfanyl)-1,3-dithiole-2-thione‒diiodine, ‒dibromine and ‒iodine monobromide |
Authors of publication | Bricklebank, Neil; Skabara, Peter J.; Hibbs, David E.; Hursthouse, Michael B.; Abdul Malik, K. M. |
Journal of publication | Journal of the Chemical Society, Dalton Transactions |
Year of publication | 1999 |
Journal issue | 17 |
Pages of publication | 3007 |
a | 9.037 ± 0.003 Å |
b | 9.606 ± 0.002 Å |
c | 13.906 ± 0.005 Å |
α | 90° |
β | 98.57 ± 0.02° |
γ | 90° |
Cell volume | 1193.7 ± 0.6 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 2 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 | 0.0675 |
Residual factor for significantly intense reflections | 0.0514 |
Weighted residual factors for all reflections | 0.1258 |
Weighted residual factors for significantly intense reflections | 0.1187 |
Goodness-of-fit parameter for all reflections | 1.038 |
Goodness-of-fit parameter for significantly intense reflections | 1.129 |
Diffraction radiation wavelength | 0.71069 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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structural data.