Information card for entry 7125068

Structure parameters

• Formula: C8 H8 N4 O5.4 S0.6
• Calculated formula: C8 H8 N4 O5.4 S0.6
• 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: 8.4569 ± 0.0009 Å
• b: 12.94 ± 0.001 Å
• c: 9.5593 ± 0.0009 Å
• α: 90°
• β: 92.626 ± 0.01°
• γ: 90°
• Cell volume: 1045 ± 0.17 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: 0.208
• Residual factor for significantly intense reflections: 0.0743
• Weighted residual factors for significantly intense reflections: 0.1139
• Weighted residual factors for all reflections included in the refinement: 0.1604
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No