Information card for entry 7231956

Structure parameters

• Chemical name: 1-(4F-Fluorobenzoyl)-4-(4-nitrophenyl)piperazine
• Formula: C17 H16 F N3 O3
• Calculated formula: C17 H16 F N3 O3
• Title of publication: NMR-based investigations of acyl-functionalized piperazines concerning their conformational behavior in solution
• Authors of publication: Wodtke, Robert; Steinberg, Janine; Köckerling, Martin; Löser, Reik; Mamat, Constantin
• Journal of publication: RSC Advances
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 71
• Pages of publication: 40921
• a: 9.7759 ± 0.0006 Å
• b: 14.3497 ± 0.0009 Å
• c: 10.8895 ± 0.0007 Å
• α: 90°
• β: 101.452 ± 0.002°
• γ: 90°
• Cell volume: 1497.18 ± 0.16 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• 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: 0.0609
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.1175
• Weighted residual factors for all reflections included in the refinement: 0.1289
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No