Information card for entry 2239578

Structure parameters

• Common name: 1-[Bis(4-fluorophenyl)methyl]-4-[(2<i>Z</i>)-3-phenylprop-2-en-1-yl]piperazine-1,4-diium dichloride monohydrate
• Chemical name: 1-[Bis(4-fluorophenyl)methyl]-4-[(2<i>Z</i>)-3-phenylprop-2-en-1-yl]piperazine-1,4-diium dichloride hemihydrate
• Formula: C26 H29 Cl2 F2 N2 O0.5
• Calculated formula: C26 H29 Cl2 F2 N2 O0.5
• SMILES: O.C1C[NH+](CC[NH+]1C/C=C\c1ccccc1)C(c1ccc(F)cc1)c1ccc(F)cc1.[Cl-].[Cl-]
• Title of publication: 1-[Bis(4-fluorophenyl)methyl]-4-[(2<i>Z</i>)-3-phenylprop-2-en-1-yl]piperazine-1,4-diium dichloride hemihydrate
• Authors of publication: Shivaprakash, S.; Chandrasekara Reddy, G.; Jasinski, Jerry P.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 6
• Pages of publication: o694 - o695
• a: 18.2973 ± 0.0006 Å
• b: 7.02041 ± 0.00014 Å
• c: 20.1554 ± 0.0006 Å
• α: 90°
• β: 104.601 ± 0.003°
• γ: 90°
• Cell volume: 2505.44 ± 0.13 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.0774
• Residual factor for significantly intense reflections: 0.0568
• Weighted residual factors for significantly intense reflections: 0.1406
• Weighted residual factors for all reflections included in the refinement: 0.1533
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes