Information card for entry 2102236

Structure parameters

• Chemical name: Bis[N-(6-amino-3,4-dihydro-3-methyl-5-nitroso-4-oxopyrimidin-2-yl) glycylglycinato] diaquabariuium:
• Formula: C18 H30 Ba N12 O14
• Calculated formula: C18 H30 Ba N12 O14
• SMILES: c1(nc(c(N=O)c(=O)n1C)N)NCC(NCC(=O)[O-])=O.[Ba+2].O.O.c1(nc(c(N=O)c(=O)n1C)N)NCC(=O)NCC(=O)[O-].O.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: 13.3918 ± 0.0003 Å
• b: 7.4669 ± 0.0002 Å
• c: 28.8211 ± 0.0007 Å
• α: 90°
• β: 103.131 ± 0.001°
• γ: 90°
• Cell volume: 2806.62 ± 0.12 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0382
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0834
• Weighted residual factors for all reflections included in the refinement: 0.0847
• Goodness-of-fit parameter for all reflections included in the refinement: 1.236
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No