Information card for entry 2235055

Structure parameters

• Chemical name: 1-[Bis(4-fluorophenyl)methyl]-4-[2-(naphthalen-2-yloxy)ethyl]piperazine
• Formula: C29 H28 F2 N2 O
• Calculated formula: C29 H28 F2 N2 O
• SMILES: O(c1ccc2c(cccc2)c1)CCN1CCN(CC1)C(c1ccc(F)cc1)c1ccc(F)cc1
• Title of publication: 1-[Bis(4-fluorophenyl)methyl]-4-[2-(naphthalen-2-yloxy)ethyl]piperazine
• Authors of publication: Zhong, Yan; Wu, Bin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: o1974
• a: 10.416 ± 0.002 Å
• b: 16.87 ± 0.003 Å
• c: 14.311 ± 0.003 Å
• α: 90°
• β: 100.57 ± 0.03°
• γ: 90°
• Cell volume: 2472 ± 0.9 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0996
• Residual factor for significantly intense reflections: 0.0584
• Weighted residual factors for significantly intense reflections: 0.1606
• Weighted residual factors for all reflections included in the refinement: 0.1815
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes