Information card for entry 7112884

Structure parameters

• Formula: C4 H8 Br N2 Na O5
• Calculated formula: C4 H8 Br N2 Na O5
• SMILES: C1(=O)NC(=O)CC(=O)N1.O.[Br-].[Na+].O
• Title of publication: From unexpected reactions to a new family of ionic co-crystals: the case of barbituric acid with alkali bromides and caesium iodide.
• Authors of publication: Braga, Dario; Grepioni, Fabrizia; Maini, Lucia; Prosperi, Susanna; Gobetto, Roberto; Chierotti, Michele R.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 41
• Pages of publication: 7715 - 7717
• a: 7.1308 ± 0.0003 Å
• b: 7.8805 ± 0.0003 Å
• c: 16.0515 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 902 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0483
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0691
• Weighted residual factors for all reflections included in the refinement: 0.0715
• Goodness-of-fit parameter for all reflections included in the refinement: 0.924
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No