Information card for entry 2238227

Structure parameters

• Common name: 4-Formyltetrathiafulvalene
• Chemical name: 2-(1,3-Dithiol-2-ylidene)-1,3-dithiole-4-carbaldehyde
• Formula: C7 H4 O S4
• Calculated formula: C7 H4 O S4
• SMILES: O=CC1=CSC(=C2SC=CS2)S1
• Title of publication: 2-(1,3-Dithiol-2-ylidene)-1,3-dithiole-4-carbaldehyde
• Authors of publication: Zeller, Matthias; Azov, Vladimir A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 7
• Pages of publication: o1157
• a: 3.8466 ± 0.0003 Å
• b: 7.4052 ± 0.0007 Å
• c: 30.577 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 870.98 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0245
• Residual factor for significantly intense reflections: 0.0237
• Weighted residual factors for significantly intense reflections: 0.0565
• Weighted residual factors for all reflections included in the refinement: 0.0573
• Goodness-of-fit parameter for all reflections included in the refinement: 1.127
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes