Information card for entry 2232018

Structure parameters

• Chemical name: 1-Diphenylmethyl-4-[3-(4-fluorobenzoyl)propyl]piperazine-1,4-diium dichloride monohydrate
• Formula: C27 H33 Cl2 F N2 O2
• Calculated formula: C27 H33 Cl2 F N2 O2
• SMILES: Fc1ccc(cc1)C(=O)CCC[NH+]1CC[NH+](CC1)C(c1ccccc1)c1ccccc1.[Cl-].[Cl-].O
• Title of publication: 1-Diphenylmethyl-4-[3-(4-fluorobenzoyl)propyl]piperazine-1,4-diium dichloride monohydrate
• Authors of publication: Wang, Jing; Wang, Yongli; Yang, Caiqin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 10
• Pages of publication: o2719
• a: 39.2849 ± 0.0014 Å
• b: 7.3369 ± 0.0003 Å
• c: 19.5158 ± 0.0007 Å
• α: 90°
• β: 107.773 ± 0.002°
• γ: 90°
• Cell volume: 5356.6 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0575
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1284
• Weighted residual factors for all reflections included in the refinement: 0.1379
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No