Information card for entry 2009198

Structure parameters

• Common name: Piperazinium squarate dihydrate
• Chemical name: Piperazine‒3,4-dihydroxy-3-butenedione‒water (1/1/2)
• Formula: C8 H16 N2 O6
• Calculated formula: C8 H16 N2 O6
• SMILES: C1(=O)C(=O)C([O-])=C1[O-].[NH2+]1CC[NH2+]CC1.O.O
• Title of publication: A three-dimensional hydrogen-bonded framework in piperazine‒3,4-dihydroxy-3-cyclobutene-1,2-dione‒water (1/1/2)
• Authors of publication: MacLean, Elizabeth J.; Wheatley, Paul S.; Ferguson, George; Glidewell, Christopher; Lough, Alan J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 11
• Pages of publication: 1896 - 1899
• a: 8.3393 ± 0.0008 Å
• b: 6.936 ± 0.0007 Å
• c: 9.5034 ± 0.0009 Å
• α: 90°
• β: 109.294 ± 0.002°
• γ: 90°
• Cell volume: 518.82 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.049
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for all reflections included in the refinement: 0.115
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.6891 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No