Information card for entry 2101617

Structure parameters

• Formula: C6 H12 N4 O6
• Calculated formula: C6 H12 N4 O6
• SMILES: OC(=O)/C=C/C(=O)O.NC(=O)N.NC(=O)N
• Title of publication: Symmetry constraints, molecular recognition and crystal engineering. Comparative structural studies of urea‒butanedioic and urea‒<i>E</i>-butanedioic acid (2:1) cocrystals
• Authors of publication: Videnova-Adrabińska, V.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 6
• Pages of publication: 1048 - 1056
• a: 5.54 ± 0.001 Å
• b: 8.227 ± 0.001 Å
• c: 12.426 ± 0.003 Å
• α: 90°
• β: 97.22 ± 0.03°
• γ: 90°
• Cell volume: 561.86 ± 0.19 ų
• Cell temperature: 294 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 significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.088
• Goodness-of-fit parameter for significantly intense reflections: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No