Information card for entry 7051695

Structure parameters

• Chemical name: 3-[2-(1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]-4-(propan-2-yloxy) cyclobut-3-ene-1,2-dione
• Formula: C13 H10 O3 S4
• Calculated formula: C13 H10 O3 S4
• SMILES: S1C(SC=C1C1=C(OC(C)C)C(=O)C1=O)=C1SC=CS1
• Title of publication: Structure and physical properties of isopropyl TTF semisquarates
• Authors of publication: Miyazaki, Akira; Enoki, Toshiaki
• Journal of publication: New Journal of Chemistry
• Year of publication: 2009
• Journal volume: 33
• Journal issue: 6
• Pages of publication: 1249
• a: 10.224 ± 0.002 Å
• b: 11.407 ± 0.003 Å
• c: 7.0403 ± 0.0018 Å
• α: 107.95 ± 0.02°
• β: 104.63 ± 0.02°
• γ: 93.175 ± 0.018°
• Cell volume: 747.8 ± 0.3 ų
• 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: 0.0848
• Residual factor for significantly intense reflections: 0.0657
• Weighted residual factors for significantly intense reflections: 0.1974
• Weighted residual factors for all reflections included in the refinement: 0.2147
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No