Information card for entry 1551792

Structure parameters

• Formula: C17 H19 Cl3 F N3 O2 S
• Calculated formula: C17 H19 Cl3 F N3 O2 S
• SMILES: S(/C(N1CCN(CC1)c1ccc(F)cc1)=C(/N(=O)=O)C(=C(Cl)Cl)Cl)CCC
• Title of publication: Crystal Structure of 1-(4-Fluorophenyl)-4-[(1E)-3,4,4-trichloro-2-nitro-1-(propylsulfanyl)buta-1,3-dien-1-yl]piperazine
• Authors of publication: DENIZ, N. Gulsah; IBIS, Cemil
• Journal of publication: X-ray Structure Analysis Online
• Year of publication: 2009
• Journal volume: 25
• Pages of publication: 69
• a: 9.1823 ± 0.0005 Å
• b: 10.9865 ± 0.0008 Å
• c: 11.4414 ± 0.0005 Å
• α: 62.374 ± 0.006°
• β: 77.784 ± 0.008°
• γ: 83.464 ± 0.008°
• Cell volume: 999.31 ± 0.12 ų
• Cell temperature: 294 ± 2 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: 0.059
• Weighted residual factors for all reflections included in the refinement: 0.079
• Goodness-of-fit parameter for all reflections included in the refinement: 0.955
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No