Information card for entry 1504829

Structure parameters

• Formula: C18 H14 O4 S3
• Calculated formula: C18 H14 O4 S3
• SMILES: S1(=O)(=O)c2ccccc2C(=C1c1sccc1C)C1=C(C=CS1(=O)=O)C
• Title of publication: "Lock and key control" of photochromic reactivity by controlling the oxidation/reduction state.
• Authors of publication: Li, Xiaochuan; Ma, Yuzhen; Wang, Bingcai; Li, Gongan
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 16
• Pages of publication: 3639 - 3642
• a: 7.6034 ± 0.0009 Å
• b: 12.87 ± 0.0015 Å
• c: 9.4298 ± 0.0011 Å
• α: 90°
• β: 110.788 ± 0.001°
• γ: 90°
• Cell volume: 862.69 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0352
• Residual factor for significantly intense reflections: 0.0309
• Weighted residual factors for significantly intense reflections: 0.0687
• Weighted residual factors for all reflections included in the refinement: 0.0715
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No