Information card for entry 2012032

Structure parameters

• Chemical name: Triaqua-bis[N-(6-amino-3,4-dihydro-3-methyl-5-nitroso-4-oxopyrimidin-2- yl)glycylglycinato]calcium
• Formula: C18 H28 Ca N12 O13
• Calculated formula: C18 H28 Ca N12 O13
• Title of publication: Bis[<i>N</i>-(6-amino-3,4-dihydro-3-methyl-5-nitroso-4-oxopyrimidin-2-yl)glycylglycinato]triaquacalcium: coordination polymer chains linked by hydrogen bonds
• Authors of publication: Low, John N.; Arranz, Paloma; Cobo, Justo; Fontecha, M. Angeles; Godino, M. Luz; López, Rafael; Cannon, Debbie; Quesada, Antonio; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 6
• Pages of publication: 680 - 682
• a: 12.7815 ± 0.0007 Å
• b: 7.701 ± 0.0007 Å
• c: 26.271 ± 0.002 Å
• α: 90°
• β: 96.418 ± 0.005°
• γ: 90°
• Cell volume: 2569.7 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.096
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for all reflections included in the refinement: 0.135
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes