Information card for entry 2235714

Structure parameters

• Chemical name: 1-{4-[Bis(4-fluorophenyl)methyl]piperazin-1-yl}ethanone
• Formula: C19 H20 F2 N2 O
• Calculated formula: C19 H20 F2 N2 O
• SMILES: Fc1ccc(C(N2CCN(C(=O)C)CC2)c2ccc(F)cc2)cc1
• Title of publication: 1-{4-[Bis(4-fluorophenyl)methyl]piperazin-1-yl}ethanone
• Authors of publication: Dayananda, A. S.; Yathirajan, H. S.; Keeley, Amanda C.; Jasinski, Jerry P.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 7
• Pages of publication: o2237
• a: 10.1701 ± 0.0005 Å
• b: 16.5521 ± 0.0005 Å
• c: 11.169 ± 0.0005 Å
• α: 90°
• β: 114.69 ± 0.005°
• γ: 90°
• Cell volume: 1708.27 ± 0.14 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0612
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for significantly intense reflections: 0.1467
• Weighted residual factors for all reflections included in the refinement: 0.1546
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes