Information card for entry 1543455

Structure parameters

• Chemical name: Piperazin-1-ium 4-aminobenzoate monohydrate
• Formula: C11 H19 N3 O3
• Calculated formula: C11 H19 N3 O3
• SMILES: c1(ccc(cc1)N)C(=O)[O-].C1C[NH2+]CCN1.O
• Title of publication: Piperazin-1-ium 4-aminobenzoate monohydrate
• Authors of publication: Sivakumar, P.; Mani, A.; Sudhahar, S.; Israel, S.; Chakkaravarthi, G.
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 5
• Pages of publication: x160819
• a: 18.2964 ± 0.0014 Å
• b: 7.1388 ± 0.0006 Å
• c: 10.3574 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1352.82 ± 0.17 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0654
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0794
• Weighted residual factors for all reflections included in the refinement: 0.0911
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes