Information card for entry 2014741

Structure parameters

• Chemical name: 2,5-Piperazinedione–oxalic acid–water (1/1/2)
• Formula: C6 H12 N2 O8
• Calculated formula: C6 H12 N2 O8
• SMILES: OC(=O)C(=O)O.O=C1NCC(=O)NC1.O.O
• Title of publication: Piperazine-2,5-dione–oxalic acid–water (1/1/2) and a redetermination of piperazine-2,5-dione, both at 120K: hydrogen-bonded sheets containing multiple ring types
• Authors of publication: Sarangarajan, Thanjavur Ramabhadran; Panchanatheswaran, Krishnaswamy; Low, John N.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 2
• Pages of publication: o118 - o121
• a: 6.1494 ± 0.0007 Å
• b: 6.1984 ± 0.0008 Å
• c: 7.3642 ± 0.0009 Å
• α: 83.486 ± 0.006°
• β: 82.58 ± 0.008°
• γ: 65.067 ± 0.007°
• Cell volume: 251.86 ± 0.06 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0464
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.1324
• Weighted residual factors for all reflections included in the refinement: 0.1357
• Goodness-of-fit parameter for all reflections included in the refinement: 1.196
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes