Information card for entry 7225093

Structure parameters

• Formula: C4 H4 Br K N2 O3
• Calculated formula: C4 H4 Br K N2 O3
• Title of publication: From isomorphous to “anisomorphous” ionic co-crystals of barbituric acid upon dehydration and return
• Authors of publication: Maini, L.; Braga, D.; Grepioni, F.; Lampronti, G. I.; Gaglioti, K.; Gobetto, R.; Chierotti, M. R.
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 24
• Pages of publication: 4651
• a: 13.3233 ± 0.0005 Å
• b: 7.3226 ± 0.0002 Å
• c: 8.0133 ± 0.0003 Å
• α: 90°
• β: 97.8638 ± 0.0009°
• γ: 90°
• Cell volume: 774.44 ± 0.05 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor R(I) for significantly intense reflections: 0.0115
• Goodness-of-fit parameter for all reflections: 2.09046
• Method of determination: powder diffraction
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.5406 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No