Information card for entry 2207992

Structure parameters

• Chemical name: 1,3,4,4-Tetrachloro-4-(4-chlorophenylsulfanyl)-2-nitrobuta-1,3-diene
• Formula: C10 H4 Cl5 N O2 S
• Calculated formula: C10 H4 Cl5 N O2 S
• SMILES: ClC(=C(Cl)/C(=C(Cl)/Sc1ccc(Cl)cc1)/N(=O)=O)Cl
• Title of publication: 1,3,4,4-Tetrachloro-4-(4-chlorophenylsulfanyl)-2-nitrobuta-1,3-diene
• Authors of publication: Ibis, Cemil; Sayil, M. Cigdem; Deniz, N. Gulsah
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 2
• Pages of publication: o800 - o801
• a: 6.6504 ± 0.0004 Å
• b: 10.7872 ± 0.0003 Å
• c: 10.857 ± 0.004 Å
• α: 70.481 ± 0.004°
• β: 87.411 ± 0.008°
• γ: 83.68 ± 0.007°
• Cell volume: 729.6 ± 0.3 ų
• Cell temperature: 293.5 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.079
• Weighted residual factors for all reflections included in the refinement: 0.085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes