Information card for entry 2232310

Structure parameters

• Chemical name: 4-(<i>o</i>-Tolyl)piperazin-1-ium chloride
• Formula: C11 H17 Cl N2
• Calculated formula: C11 H17 Cl N2
• SMILES: [Cl-].[NH2+]1CCN(CC1)c1ccccc1C
• Title of publication: 4-(<i>o</i>-Tolyl)piperazin-1-ium chloride
• Authors of publication: Fun, Hoong-Kun; Asik, Safra Izuani Jama; Chandrakantha, B.; Isloor, Arun M.; Shetty, Prakash
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 11
• Pages of publication: o3115
• a: 8.1572 ± 0.0002 Å
• b: 11.2821 ± 0.0003 Å
• c: 12.4256 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1143.53 ± 0.05 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0402
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.0863
• Weighted residual factors for all reflections included in the refinement: 0.092
• Goodness-of-fit parameter for all reflections included in the refinement: 0.948
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes