Information card for entry 2013797

Structure parameters

• Chemical name: 1-[4-nitro-2-(trifluoromethyl)phenyl]-4-phenylpiperazine
• Formula: C17 H16 F3 N3 O2
• Calculated formula: C17 H16 F3 N3 O2
• SMILES: c1(c(C(F)(F)F)cc(N(=O)=O)cc1)N1CCN(CC1)c1ccccc1
• Title of publication: Four trifluoromethylnitrobenzene analogues
• Authors of publication: Daniel E. Lynch; Ian McClenaghan
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 1
• Pages of publication: o1 - o5
• a: 13.39 ± 0.003 Å
• b: 9.853 ± 0.002 Å
• c: 12.503 ± 0.003 Å
• α: 90°
• β: 102.97 ± 0.03°
• γ: 90°
• Cell volume: 1607.5 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0749
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1153
• Weighted residual factors for all reflections included in the refinement: 0.1307
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes