Information card for entry 2018808

Structure parameters

• Chemical name: Bis(4-(2,3-dichlorophenyl)-1-{4-[(2-oxo-1,2,3,4-tetrahydroquinolin-7- yl)oxy]butyl}piperazin-1-ium); oxalate; oxalic acid
• Formula: C50 H58 Cl4 N6 O12
• Calculated formula: C50 H58 Cl4 N6 O12
• SMILES: C1CN(CC[NH+]1CCCCOc1ccc2c(NC(=O)CC2)c1)c1c(c(ccc1)Cl)Cl.C(=O)(C(=O)O)O.C(=O)([O-])C(=O)[O-].C1CN(CC[NH+]1CCCCOc1cc2NC(=O)CCc2cc1)c1c(c(ccc1)Cl)Cl
• Title of publication: Aripiprazole salts. III. Bis(aripiprazolium) oxalate‒oxalic acid (1/1)
• Authors of publication: Freire, Eleonora; Polla, Griselda; Baggio, Ricardo
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 2
• Pages of publication: 186 - 190
• a: 7.9609 ± 0.0007 Å
• b: 11.2732 ± 0.0009 Å
• c: 15.8323 ± 0.0011 Å
• α: 101.794 ± 0.006°
• β: 95.41 ± 0.007°
• γ: 109.767 ± 0.008°
• Cell volume: 1288.2 ± 0.2 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0942
• Residual factor for significantly intense reflections: 0.0574
• Weighted residual factors for significantly intense reflections: 0.1373
• Weighted residual factors for all reflections included in the refinement: 0.1599
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes