Information card for entry 2211360

Structure parameters

• Chemical name: 3,4,4-Trichloro-2-nitro-1-propylsulfanyl-1-(4-thiomorpholinyl)buta-1,3-diene
• Formula: C11 H15 Cl3 N2 O2 S2
• Calculated formula: C11 H15 Cl3 N2 O2 S2
• SMILES: ClC(=C(Cl)Cl)C(N(=O)=O)=C(SCCC)N1CCSCC1
• Title of publication: 3,4,4-Trichloro-2-nitro-1-propylsulfanyl-1-(4-thiomorpholinyl)buta-1,3-diene
• Authors of publication: Ibis, Cemil; Deniz, N. Gulsah
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 12
• Pages of publication: o5373 - o5374
• a: 11.3127 ± 0.0005 Å
• b: 9.11 ± 0.0003 Å
• c: 16.3114 ± 0.0008 Å
• α: 90°
• β: 102.803 ± 0.002°
• γ: 90°
• Cell volume: 1639.24 ± 0.12 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 all reflections: 0.0749
• Residual factor for significantly intense reflections: 0.0749
• Weighted residual factors for significantly intense reflections: 0.1336
• Weighted residual factors for all reflections included in the refinement: 0.1336
• Goodness-of-fit parameter for all reflections included in the refinement: 1.484
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes