Information card for entry 7247053

Structure parameters

• Formula: C4 H6 N4 O4
• Calculated formula: C4 H6 N4 O4
• SMILES: O=C1NC(=O)C(=O)N1.O=C(N)N
• Title of publication: Polymorphism in parabanic acid-urea cocrystals governed by supramolecular synthons: a comparative analysis
• Authors of publication: Gaur, Ruchi
• Journal of publication: CrystEngComm
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 33
• Pages of publication: 4680 - 4689
• a: 14.6222 ± 0.0016 Å
• b: 5.5787 ± 0.0006 Å
• c: 14.6298 ± 0.0016 Å
• α: 90°
• β: 144.34 ± 0.01°
• γ: 90°
• Cell volume: 695.7 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0336
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0782
• Weighted residual factors for all reflections included in the refinement: 0.0794
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No