Information card for entry 7206421

Structure parameters

• 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: Barbiturates with hydrogen-bonded layer and framework structures
• Authors of publication: Gelbrich, Thomas; Rossi, Denise; Häfele, Clemens A.; Griesser, Ulrich J.
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 17
• Pages of publication: 5502
• a: 11.3096 ± 0.0003 Å
• b: 12.9226 ± 0.0004 Å
• c: 29.1608 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4261.8 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0389
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.0638
• Weighted residual factors for all reflections included in the refinement: 0.0671
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No