Information card for entry 7225858

Structure parameters

• Common name: piperazinium carbaxamide trihydrate
• Formula: C5 H16 N2 O5
• Calculated formula: C5 H16 N2 O5
• SMILES: O=C([O-])N1CC[NH2+]CC1.O.O.O
• Title of publication: Crystalline products of CO2capture by piperazine aqueous solutions
• Authors of publication: Fonari, Marina S.; Antal, Sofia; Castañeda, Raúl; Ordonez, Carlos; Timofeeva, Tatiana V.
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 33
• Pages of publication: 6282
• a: 8.163 ± 0.002 Å
• b: 18.627 ± 0.005 Å
• c: 5.9869 ± 0.0017 Å
• α: 90°
• β: 110.214 ± 0.004°
• γ: 90°
• Cell volume: 854.3 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0277
• Residual factor for significantly intense reflections: 0.0259
• Weighted residual factors for significantly intense reflections: 0.0624
• Weighted residual factors for all reflections included in the refinement: 0.0636
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No