Information card for entry 2013372

Structure parameters

• Chemical name: Barium 6-amino-3-methyl-5-nitrosopyrimidine-2,4(1H,3H)-dionate trihydrate
• Formula: C10 H16 Ba N8 O9
• Calculated formula: C10 H16 Ba N8 O9
• SMILES: [Ba+2].O.O.O.n1c(c(N=O)c(=O)n(C)c1[O-])N.n1c(c(N=O)c(=O)n(c1[O-])C)N
• Title of publication: Barium bis[6-amino-3-methyl-5-nitrosopyrimidine-2,4(1<i>H</i>,3<i>H</i>)-dionate] trihydrate: coordination polymer chains linked by hydrogen bonds
• Authors of publication: López Garzón, Rafael; Godino Salido, M. Luz; Low, John N.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 6
• Pages of publication: m255 - m258
• a: 6.7594 ± 0.0001 Å
• b: 11.2513 ± 0.0003 Å
• c: 12.6048 ± 0.0002 Å
• α: 106.467 ± 0.002°
• β: 92.911 ± 0.001°
• γ: 99.935 ± 0.001°
• Cell volume: 900.46 ± 0.03 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0279
• Residual factor for significantly intense reflections: 0.0269
• Weighted residual factors for significantly intense reflections: 0.0724
• Weighted residual factors for all reflections included in the refinement: 0.0728
• Goodness-of-fit parameter for all reflections included in the refinement: 1.149
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes