Information card for entry 2019041

Structure parameters

• Chemical name: Poly[μ~2~-aqua-tetraaqua(μ~4~-2-thiobarbiturato-κ^4^<i>O</i>:<i>O</i>:<i>S</i>:<i>S</i>)(μ~2~-thiobarbiturato-κ^2^<i>O</i>:<i>S</i>)disodium(I)]
• Formula: C8 H16 N4 Na2 O9 S2
• Calculated formula: C8 H14 N4 Na2 O9 S2
• SMILES: [Na+].O.O.O.[O-]C1=CC(=O)NC(=S)N1.O=C1C=C([O-])NC(=S)N1.O.O.[Na+]
• Title of publication: Bridging behaviour of the 2-thiobarbiturate anion in its complexes with Li^I^ and Na^I^
• Authors of publication: Golovnev, Nikolay; Molokeev, Maxim
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 7
• Pages of publication: 704 - 708
• a: 7.4043 ± 0.0011 Å
• b: 10.6987 ± 0.0016 Å
• c: 11.4837 ± 0.0017 Å
• α: 101.175 ± 0.002°
• β: 106.932 ± 0.002°
• γ: 92.527 ± 0.002°
• Cell volume: 848.8 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0747
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.1036
• Weighted residual factors for all reflections included in the refinement: 0.1193
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes