Information card for entry 2234230

Structure parameters

• Chemical name: 1-[Bis(4-fluorophenyl)methyl]-4-[2-(2-methylphenoxy)ethyl]piperazine
• Formula: C26 H28 F2 N2 O
• Calculated formula: C26 H28 F2 N2 O
• SMILES: O(CCN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1c(cccc1)C
• Title of publication: 1-[Bis(4-fluorophenyl)methyl]-4-[2-(2-methylphenoxy)ethyl]piperazine
• Authors of publication: Dai, Zhao-Hui; Zhong, Yan; Wu, Bin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 4
• Pages of publication: o1077
• a: 10.021 ± 0.002 Å
• b: 15.203 ± 0.003 Å
• c: 15.868 ± 0.003 Å
• α: 90°
• β: 100.54 ± 0.03°
• γ: 90°
• Cell volume: 2376.7 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1218
• Residual factor for significantly intense reflections: 0.063
• Weighted residual factors for significantly intense reflections: 0.157
• Weighted residual factors for all reflections included in the refinement: 0.1914
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes