Information card for entry 2014742

Structure parameters

• Chemical name: 2,5-Piperazinedione
• Formula: C4 H6 N2 O2
• Calculated formula: C4 H6 N2 O2
• SMILES: O=C1NCC(=O)NC1
• 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: 3.8967 ± 0.001 Å
• b: 11.527 ± 0.003 Å
• c: 5.159 ± 0.002 Å
• α: 90°
• β: 96.46 ± 0.02°
• γ: 90°
• Cell volume: 230.26 ± 0.12 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0677
• Residual factor for significantly intense reflections: 0.067
• Weighted residual factors for significantly intense reflections: 0.2049
• Weighted residual factors for all reflections included in the refinement: 0.206
• Goodness-of-fit parameter for all reflections included in the refinement: 1.245
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes