Information card for entry 2236444

Structure parameters

• Chemical name: 3,3'-(Piperazine-1,4-diium-1,4-diyl)dipropionate dihydrate
• Formula: C10 H22 N2 O6
• Calculated formula: C10 H22 N2 O6
• SMILES: C(=O)(CC[NH+]1CC[NH+](CCC(=O)[O-])CC1)[O-].O.O
• Title of publication: 3,3'-(Piperazine-1,4-diium-1,4-diyl)dipropionate dihydrate
• Authors of publication: Jin, Shouwen; Huang, Yanfei; Fang, Hao; Wang, Tianyi; Ding, Liangliang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 10
• Pages of publication: o2827
• a: 6.8028 ± 0.0006 Å
• b: 8.8925 ± 0.0007 Å
• c: 10.4301 ± 0.0011 Å
• α: 90°
• β: 101.78 ± 0.001°
• γ: 90°
• Cell volume: 617.67 ± 0.1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.049
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.1025
• Weighted residual factors for all reflections included in the refinement: 0.1112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes