Information card for entry 2214575

Structure parameters

• Chemical name: 4-Nitrophenylpiperazinium chloride monohydrate
• Formula: C10 H16 Cl N3 O3
• Calculated formula: C10 H16 Cl N3 O3
• SMILES: [Cl-].[NH2+]1CCN(CC1)c1ccc(N(=O)=O)cc1.O
• Title of publication: 4-Nitrophenylpiperazinium chloride monohydrate
• Authors of publication: Yin-Xiang Lu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 8
• Pages of publication: o3611 - o3611
• a: 7.404 ± 0.002 Å
• b: 9.212 ± 0.003 Å
• c: 9.757 ± 0.003 Å
• α: 110.111 ± 0.004°
• β: 90.209 ± 0.004°
• γ: 96.484 ± 0.004°
• Cell volume: 620.3 ± 0.3 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: 0.047
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.1152
• Weighted residual factors for all reflections included in the refinement: 0.1201
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes