Information card for entry 2013463

Structure parameters

• Chemical name: bis[6-amino-3-methyl-5-nitrosopyrimidine-2,4(1H,3H)-dionato]diaquazinc(II) dihydrate
• Formula: C10 H18 N8 O10 Zn
• Calculated formula: C10 H18 N8 O10 Zn
• SMILES: [Zn]12([OH2])([OH2])(Oc3n(c(=O)nc(c3[N]1=O)N)C)Oc1n(c(=O)nc(c1[N]2=O)N)C.O.O
• Title of publication: Bis[6-amino-3-methyl-5-nitrosopyrimidine-2,4(1<i>H</i>,3<i>H</i>)-dionato]diaquazinc(II) dihydrate, redetermined at 120K: a three-dimensional hydrogen-bonded framework
• 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: 7
• Pages of publication: m291 - m293
• a: 11.3625 ± 0.0002 Å
• b: 9.5848 ± 0.0002 Å
• c: 8.0433 ± 0.0002 Å
• α: 102.241 ± 0.0008°
• β: 94.2412 ± 0.0011°
• γ: 97.7735 ± 0.0011°
• Cell volume: 843.41 ± 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: 0.0332
• Residual factor for significantly intense reflections: 0.0276
• Weighted residual factors for significantly intense reflections: 0.0822
• Weighted residual factors for all reflections included in the refinement: 0.1016
• Goodness-of-fit parameter for all reflections included in the refinement: 1.212
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes