Information card for entry 2216014

Structure parameters

• Chemical name: 1,1,2-Trichloro-4,4-bis(4-methylphenylsulfanyl)-3-nitrobuta-1,3-diene
• Formula: C18 H14 Cl3 N O2 S2
• Calculated formula: C18 H14 Cl3 N O2 S2
• SMILES: S(c1ccc(cc1)C)C(=C(N(=O)=O)C(=C(Cl)Cl)Cl)Sc1ccc(cc1)C
• Title of publication: 1,1,2-Trichloro-4,4-bis(4-methylphenylsulfanyl)-3-nitrobuta-1,3-diene
• Authors of publication: Ibis, Cemil; Deniz, N. Gulsah
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 11
• Pages of publication: o4394 - o4394
• a: 13.885 ± 0.001 Å
• b: 6.8246 ± 0.0006 Å
• c: 21.313 ± 0.002 Å
• α: 90°
• β: 98.63 ± 0.005°
• γ: 90°
• Cell volume: 1996.7 ± 0.3 ų
• Cell temperature: 293.5 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for all reflections included in the refinement: 0.049
• Goodness-of-fit parameter for all reflections included in the refinement: 1.119
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes