Information card for entry 2102231

Structure parameters

• Formula: C14 H28 Ba N10 O14
• Calculated formula: C14 H28 Ba N10 O14
• SMILES: [Ba]([OH2])([OH2])([OH2])([OH2])([OH2])(OC(=O)CNc1nc(c(N=O)c(=O)n1C)N)OC(=O)CNc1nc(c(N=O)c(=O)n1C)N.O
• Title of publication: Hydrated metal(II) complexes of <i>N</i>-(6-amino-3,4-dihydro-3-methyl-5-nitroso-4-oxopyrimidin-2-yl) derivatives of glycine, glycylglycine, threonine, serine, valine and methionine: a monomeric complex and coordination polymers in one, two and three dimensions linked by hydrogen bonding
• Authors of publication: Godino Salido, M. Luz; Arranz Mascarós, Paloma; López Garzón, Rafael; Gutiérrez Valero, M. Dolores; Low, John N.; Gallagher, John F.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 1
• Pages of publication: 46 - 64
• a: 24.9613 ± 0.0004 Å
• b: 6.9157 ± 0.0001 Å
• c: 14.6427 ± 0.0002 Å
• α: 90°
• β: 93.149 ± 0.001°
• γ: 90°
• Cell volume: 2523.88 ± 0.06 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0828
• Residual factor for significantly intense reflections: 0.0784
• Weighted residual factors for significantly intense reflections: 0.2058
• Weighted residual factors for all reflections included in the refinement: 0.2076
• Goodness-of-fit parameter for all reflections included in the refinement: 1.187
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No