Information card for entry 2019935

Structure parameters

• Chemical name: Dimethyl 2-(3-hydroxy-6-oxocyclohexa-2,4-dien-1-ylidene)-2<i>H</i>-1,3-dithiole-4,5-dicarboxylate
• Formula: C13 H10 O6 S2
• Calculated formula: C13 H10 O6 S2
• SMILES: C1(SC(=C(C(=O)OC)S1)C(=O)OC)=C1C=C(C=CC1=O)O
• Title of publication: Synthesis of dithiafulvene–quinone donor–acceptor systems: isolation of a Michael adduct
• Authors of publication: Lissau, Henriette; Jevric, Martyn; Madsen, Anders Østergaard; Nielsen, Mogens Brøndsted
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 6
• a: 12.2352 ± 0.0008 Å
• b: 26.1845 ± 0.0018 Å
• c: 4.0769 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1306.13 ± 0.16 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0514
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0708
• Weighted residual factors for all reflections included in the refinement: 0.077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0601
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes