Information card for entry 2230163

Structure parameters

• Chemical name: Rubidium 2,4,6-trioxo-1,3-diazinan-5-ide‒1,3-diazinane-2,4,6-trione‒water (1/1/1)
• Formula: C8 H9 N4 O7 Rb
• Calculated formula: C8 H9 N4 O7 Rb
• SMILES: [Rb+].N1C(=O)NC(=O)CC1=O.N1C(=O)NC(=O)C=C1[O-].O
• Title of publication: Rubidium 2,4,6-trioxo-1,3-diazinan-5-ide‒1,3-diazinane-2,4,6-trione‒water (1/1/1)
• Authors of publication: Gryl, Marlena; Stadnicka, Katarzyna
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 5
• Pages of publication: m571 - m572
• a: 9.881 ± 0.0001 Å
• b: 19.679 ± 0.0005 Å
• c: 6.453 ± 0.0003 Å
• α: 90°
• β: 108.26 ± 0.02°
• γ: 90°
• Cell volume: 1191.59 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Cell measurement pressure: 98.6 kPa
• 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: 0.0299
• Residual factor for significantly intense reflections: 0.0239
• Weighted residual factors for all reflections: 0.0592
• Weighted residual factors for all reflections included in the refinement: 0.0592
• Goodness-of-fit parameter for all reflections: 1.033
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes