Information card for entry 2208426

Structure parameters

• Chemical name: 3,4,4-Trichloro-1-[4-(2-fluorophenyl)piperazinyl]-1-(n-hexadecylsulfanyl)- 2-nitrobuta-1,3-diene
• Formula: C30 H45 Cl3 F N3 O2 S
• Calculated formula: C30 H45 Cl3 F N3 O2 S
• SMILES: ClC(=C(Cl)C(N(=O)=O)=C(SCCCCCCCCCCCCCCCC)N1CCN(CC1)c1ccccc1F)Cl
• Title of publication: 3,4,4-Trichloro-1-[4-(2-fluorophenyl)piperazinyl]-1-(<i>n</i>-hexadecylsulfanyl)-2-nitrobuta-1,3-diene
• Authors of publication: Ibis, Cemil; Sayil, M. Cigdem; Ozkok, F.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 3
• Pages of publication: o1147 - o1148
• a: 7.0852 ± 0.0004 Å
• b: 8.3609 ± 0.0002 Å
• c: 30.031 ± 0.002 Å
• α: 83.958 ± 0.007°
• β: 89.631 ± 0.009°
• γ: 71.03 ± 0.007°
• Cell volume: 1672.3 ± 0.17 ų
• Cell temperature: 293.5 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for all reflections included in the refinement: 0.069
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes