Information card for entry 2233298

Structure parameters

• Common name: 5,5-dichlorobarbituric acid
• Chemical name: 5,5-dichlorobarbituric acid
• Formula: C4 H2 Cl2 N2 O3
• Calculated formula: C4 H2 Cl2 N2 O3
• SMILES: ClC1(Cl)C(=O)NC(=O)NC1=O
• Title of publication: Tetragonal polymorph of 5,5-dichlorobarbituric acid
• Authors of publication: Gelbrich, Thomas; Rossi, Denise; Griesser, Ulrich J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 1
• Pages of publication: o235 - o236
• a: 13.8883 ± 0.0003 Å
• b: 13.8883 ± 0.0003 Å
• c: 6.9126 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1333.34 ± 0.06 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 114
• Hermann-Mauguin space group symbol: P -4 21 c
• Hall space group symbol: P -4 2n
• Residual factor for all reflections: 0.0216
• Residual factor for significantly intense reflections: 0.0198
• Weighted residual factors for significantly intense reflections: 0.0488
• Weighted residual factors for all reflections included in the refinement: 0.0495
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes