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Information card for entry 7006523
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Coordinates | 7006523.cif |
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Original paper (by DOI) | HTML |
Common name | 1,3-dithiolo-(4,5-d)-1,3-dithol-2,5-dithione |
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Chemical name | 1,3-dithiolo-(4,5-d)-1,3-dithol-2,5-dithione |
Formula | C4 S6 |
Calculated formula | C2 S3 |
SMILES | S=C1SC2=C(S1)SC(=S)S2 |
Title of publication | Isomers among the carbon sulfides C4S6‒synthesis and crystal structures of alpha,alpha-C4S6, alpha,beta-C4S6, and of a second polymorph of the diiodine adduct alpha,beta-C4S6.I2. |
Authors of publication | Beck, Johannes; Daniels, Jörg; Roloff, Albrecht; Wagner, Norbert |
Journal of publication | Dalton transactions (Cambridge, England : 2003) |
Year of publication | 2006 |
Journal issue | 9 |
Pages of publication | 1174 - 1180 |
a | 5.805 ± 0.0002 Å |
b | 6.6377 ± 0.0003 Å |
c | 10.431 ± 0.0005 Å |
α | 90° |
β | 102.546 ± 0.002° |
γ | 90° |
Cell volume | 392.33 ± 0.03 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 2 |
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 | 0.0282 |
Residual factor for significantly intense reflections | 0.0245 |
Weighted residual factors for significantly intense reflections | 0.0612 |
Weighted residual factors for all reflections included in the refinement | 0.0633 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.062 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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