Information card for entry 2007102

Structure parameters

• Chemical name: Piperazinium (2,6-dichlorophenylamino)phenylacetate dihydrate
• Formula: C32 H36 Cl4 N4 O6
• Calculated formula: C32 H36 Cl4 N4 O6
• SMILES: [NH2+]1CC[NH2+]CC1.c1(c(cccc1)CC(=O)[O-])Nc1c(cccc1Cl)Cl.O.c1(c(cccc1)CC(=O)[O-])Nc1c(cccc1Cl)Cl.O
• Title of publication: Stereochemistry of Anti-Inflammatory Drugs. VI. Piperazinium 2-(2,6-Dichlorophenylamino)phenylacetate Dihydrate, (H~2~PZ)<i>D</i>~2~.2H~2~O
• Authors of publication: Carlo Castellari; Stefano Ottani
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 3
• Pages of publication: 415 - 417
• a: 8.897 ± 0.002 Å
• b: 11.242 ± 0.004 Å
• c: 17.13 ± 0.02 Å
• α: 104.46 ± 0.02°
• β: 93.79 ± 0.02°
• γ: 90.3 ± 0.02°
• Cell volume: 1655 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1017
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for all reflections: 0.1154
• Weighted residual factors for significantly intense reflections: 0.0913
• Goodness-of-fit parameter for all reflections: 1.012
• Goodness-of-fit parameter for significantly intense reflections: 1.089
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No