Information card for entry 2228505

Structure parameters

• Common name: Levocetirizinium dipicrate
• Chemical name: 1-[2-(Carboxymethoxy)ethyl]-4-[(<i>R</i>)-(4- chlorophenyl)phenylmethyl]piperazine-1,4-diium bis(2,4,6-trinitrophenolate)
• Formula: C33 H31 Cl N8 O17
• Calculated formula: C33 H31 Cl N8 O17
• SMILES: Clc1ccc([C@H]([NH+]2CC[NH+](CC2)CCOCC(=O)O)c2ccccc2)cc1.[O-]c1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O.[O-]c1c(cc(N(=O)=O)cc1N(=O)=O)N(=O)=O
• Title of publication: Levocetirizinium dipicrate
• Authors of publication: Jasinski, Jerry P.; Butcher, Ray J.; Siddegowda, M. S.; Yathirajan, H. S.; Ramesha, A. R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 12
• Pages of publication: o3167
• a: 11.2444 ± 0.0001 Å
• b: 15.772 ± 0.0002 Å
• c: 20.6204 ± 0.0002 Å
• α: 90°
• β: 95.998 ± 0.001°
• γ: 90°
• Cell volume: 3636.94 ± 0.07 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0456
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.1207
• Weighted residual factors for all reflections included in the refinement: 0.1223
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes