Information card for entry 2238996

Structure parameters

• Chemical name: 2,6-Bis(4-methoxyphenyl)-1,4-dithiine
• Formula: C18 H16 O2 S2
• Calculated formula: C18 H16 O2 S2
• SMILES: COc1ccc(cc1)C1=CSC=C(S1)c1ccc(cc1)OC
• Title of publication: 2,6-Bis(4-methoxyphenyl)-1,4-dithiine
• Authors of publication: Zhao, Sha-Sha; Su, Qiong; Peng, Zhi-Hong; An, De-Lie
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 2
• Pages of publication: o137
• a: 10.133 ± 0.0011 Å
• b: 27.318 ± 0.003 Å
• c: 5.5402 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1533.6 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0488
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0967
• Weighted residual factors for all reflections included in the refinement: 0.1015
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes