Information card for entry 2013568

Structure parameters

• Chemical name: 2,5-dioxopiperazine-1,4-diacetic acid
• Formula: C8 H10 N2 O6
• Calculated formula: C8 H10 N2 O6
• SMILES: OC(=O)CN1CC(=O)N(CC1=O)CC(=O)O
• Title of publication: <i>R</i>_<b>4</b>^<b>4</b>(30) rectangular rings in 2,5-dioxopiperazine-1,4-diacetic acid
• Authors of publication: Ramos Silva, Manuela; Matos Beja, Ana; Paixao, Jose Antonio; Sobral, Abilio J. F. N.; Cabral, Lucia M. L.; Rocha Gonsalves, A. M. dA.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 10
• Pages of publication: o562 - o563
• a: 5.5322 ± 0.0006 Å
• b: 9.1505 ± 0.0013 Å
• c: 9.8235 ± 0.0008 Å
• α: 90°
• β: 108.189 ± 0.007°
• γ: 90°
• Cell volume: 472.44 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0729
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.1034
• Weighted residual factors for all reflections included in the refinement: 0.1168
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes