Information card for entry 4514723

Structure parameters

• Formula: C18 H10 Cl2 N2 O2 S
• Calculated formula: C18 H10 Cl2 N2 O2 S
• SMILES: S(=O)(=O)(c1c2ccc(Cl)cc2ncc1)c1c2c(ncc1)cc(Cl)cc2
• Title of publication: Rapid and Chemodivergent Synthesis of N-Heterocyclic Sulfones and Sulfides: Mechanistic and Computational Details of the Persulfate-Initiated Catalysis
• Authors of publication: Nguyen, Viet D.; Nguyen, Vu T.; Haug, Graham C.; Dang, Hang T.; Arman, Hadi D.; Ermler, Walter C.; Larionov, Oleg V.
• Journal of publication: ACS Catalysis
• Year of publication: 2019
• Journal volume: 9
• Journal issue: 5
• Pages of publication: 4015
• a: 12.9582 ± 0.0003 Å
• b: 9.0843 ± 0.0001 Å
• c: 14.2001 ± 0.0003 Å
• α: 90°
• β: 108.155 ± 0.002°
• γ: 90°
• Cell volume: 1588.37 ± 0.06 ų
• Cell temperature: 98 ± 2 K
• Ambient diffraction temperature: 98 ± 2 K
• Number of distinct elements: 6
• 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: 0.0378
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.091
• Weighted residual factors for all reflections included in the refinement: 0.0914
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No