Information card for entry 4038293

Structure parameters

• Formula: C16 H16 O4 S
• Calculated formula: C16 H16 O4 S
• SMILES: S1/C(c2ccccc2/C1=C/C(=O)OCC)=C\C(=O)OCC
• Title of publication: Expanding the Boxmi Ligand Family: Synthesis and Application of New NON and NSN Ligands.
• Authors of publication: Blasius, Clemens; Ren, Bing-Tao; Bürgy, David; Liu, Yan-Kai; Li, Bin; Michalsky, Ina; Wadepohl, Hubert; Deng, Qing-Hai; Gade, Lutz H.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• a: 7.636 ± 0.003 Å
• b: 13.042 ± 0.005 Å
• c: 14.698 ± 0.005 Å
• α: 90°
• β: 90.76 ± 0.007°
• γ: 90°
• Cell volume: 1463.6 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0408
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0881
• Weighted residual factors for all reflections included in the refinement: 0.0931
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~2,3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No