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Information card for entry 2010884
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Coordinates | 2010884.cif |
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Original IUCr paper | HTML |
Common name | 2,5-bis(methylthio)-1,4-benzoquinone |
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Chemical name | 2,5-Bis(methylthio)-1,4-benzoquinone |
Formula | C8 H8 O2 S2 |
Calculated formula | C8 H8 O2 S2 |
SMILES | CSC1=CC(=O)C(=CC1=O)SC |
Title of publication | 2,5-Bis(methylthio)-1,4-benzoquinone and 2-methyl-3-(methylsulfonyl)benzo[<i>b</i>]thiophene |
Authors of publication | Parvez, Masood; Mesher, Shaun T.; Clark, Peter D. |
Journal of publication | Acta Crystallographica Section C |
Year of publication | 2000 |
Journal volume | 56 |
Journal issue | 5 |
Pages of publication | 574 - 576 |
a | 4.032 ± 0.002 Å |
b | 5.717 ± 0.001 Å |
c | 9.626 ± 0.001 Å |
α | 86.04 ± 0.01° |
β | 80.6 ± 0.02° |
γ | 86.09 ± 0.03° |
Cell volume | 218.02 ± 0.12 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 4 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.044 |
Residual factor for significantly intense reflections | 0.043 |
Weighted residual factors for all reflections included in the refinement | 0.111 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.15 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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