Information card for entry 2218638

Structure parameters

• Chemical name: 4-(2,3-Dimethylphenyl)piperazin-1-ium chloride monohydrate
• Formula: C12 H21 Cl N2 O
• Calculated formula: C12 H21 Cl N2 O
• SMILES: c1(c(c(ccc1)C)C)N1CC[NH2+]CC1.[Cl-].O
• Title of publication: 4-(2,3-Dimethylphenyl)piperazin-1-ium chloride monohydrate
• Authors of publication: Ben Gharbia, Imen; Kefi, Riadh; El Glaoui, Meher; Jeanneau, Erwann; Ben Nasr, Cherif
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 7
• Pages of publication: o1361
• a: 7.5439 ± 0.0003 Å
• b: 9.4204 ± 0.0003 Å
• c: 10.4347 ± 0.0004 Å
• α: 72.733 ± 0.002°
• β: 74.152 ± 0.002°
• γ: 70.25 ± 0.002°
• Cell volume: 654.05 ± 0.04 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.044
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for all reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.0361
• Weighted residual factors for all reflections included in the refinement: 0.0353
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0986
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No