Information card for entry 7125067

Structure parameters

• Formula: C4 H4 N2 O2.5 S0.5
• Calculated formula: C4 H4 N2 O2.5 S0.5
• Title of publication: Alloying barbituric and thiobarbituric acids: from solid solutions to a highly stable keto co-crystal form.
• Authors of publication: Shemchuk, O.; Braga, D.; Grepioni, F.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 79
• Pages of publication: 11815 - 11818
• a: 8.533 ± 0.001 Å
• b: 13.0141 ± 0.001 Å
• c: 9.6918 ± 0.0012 Å
• α: 90°
• β: 92.131 ± 0.001°
• γ: 90°
• Cell volume: 1075.5 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• 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: 0.1644
• Residual factor for significantly intense reflections: 0.0856
• Weighted residual factors for significantly intense reflections: 0.1302
• Weighted residual factors for all reflections included in the refinement: 0.1552
• Goodness-of-fit parameter for all reflections included in the refinement: 1.167
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No