Information card for entry 4032212

Structure parameters

• Formula: C11 H6 Cl N O S2
• Calculated formula: C11 H6 Cl N O S2
• SMILES: S(c1oc2c(ccc(Cl)c2)n1)c1sccc1
• Title of publication: Rhodium-Catalyzed Synthesis of Unsymmetric Di(heteroaryl) Sulfides Using Heteroaryl Ethers and S-Heteroaryl Thioesters via Heteroarylthio Exchange.
• Authors of publication: Arisawa, Mieko; Tazawa, Takeru; Tanii, Saori; Horiuchi, Kiyofumi; Yamaguchi, Masahiko
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 1
• Pages of publication: 804 - 810
• a: 14.1851 ± 0.0005 Å
• b: 9.0849 ± 0.0005 Å
• c: 8.6746 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1117.9 ± 0.12 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.1035
• Residual factor for significantly intense reflections: 0.0586
• Weighted residual factors for significantly intense reflections: 0.1371
• Weighted residual factors for all reflections included in the refinement: 0.1993
• Goodness-of-fit parameter for all reflections included in the refinement: 1.135
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No