Information card for entry 2212732

Structure parameters

• Chemical name: 3,4,4-Trichloro-1-[4-(diphenylmethyl)piperazin-1-yl]-2-nitro- 1-(propylsulfanyl)buta-1,3-diene
• Formula: C24 H26 Cl3 N3 O2 S
• Calculated formula: C24 H26 Cl3 N3 O2 S
• SMILES: ClC(=C(Cl)C(N(=O)=O)=C(SCCC)N1CCN(CC1)C(c1ccccc1)c1ccccc1)Cl
• Title of publication: 3,4,4-Trichloro-1-[4-(diphenylmethyl)piperazin-1-yl]-2-nitro-1-(propylsulfanyl)buta-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: 3
• Pages of publication: o1091 - o1092
• a: 9.387 ± 0.0002 Å
• b: 14.9382 ± 0.0003 Å
• c: 18.2241 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2555.47 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.099
• Weighted residual factors for all reflections included in the refinement: 0.1727
• Goodness-of-fit parameter for all reflections included in the refinement: 1.542
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes