Information card for entry 2206302

Structure parameters

• Chemical name: 5,6-dihydrothieno[2,3-d][1,3]dithiol-2-one
• Formula: C5 H4 O S3
• Calculated formula: C5 H4 O S3
• SMILES: C1(=O)SC2SCCC=2S1
• Title of publication: 5,6-Dihydrothieno[2,3-<i>d</i>][1,3]dithiol-2-one
• Authors of publication: Santos, Isabel C.; Belo, Dulce; Mendonça, Joana; Figueira, Mauro João; Almeida, Manuel; Rovira, Concepcion
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 7
• Pages of publication: o2161 - o2163
• a: 4.0743 ± 0.0007 Å
• b: 11.154 ± 0.002 Å
• c: 14.778 ± 0.004 Å
• α: 90°
• β: 94.651 ± 0.017°
• γ: 90°
• Cell volume: 669.4 ± 0.2 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0555
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.093
• Weighted residual factors for all reflections included in the refinement: 0.0992
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes