Information card for entry 1504828

Structure parameters

• Formula: C18 H14 S3
• Calculated formula: C18 H14 S3
• SMILES: s1ccc(c1c1c2ccccc2sc1c1sccc1C)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: 10.4475 ± 0.001 Å
• b: 8.2843 ± 0.0008 Å
• c: 19.373 ± 0.0019 Å
• α: 90°
• β: 103.837 ± 0.001°
• γ: 90°
• Cell volume: 1628.1 ± 0.3 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 3
• 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: 0.0393
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0899
• Weighted residual factors for all reflections included in the refinement: 0.095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No