Information card for entry 1544281

Structure parameters

• Chemical name: catena-(mu~4~-2-Thiobarbiturato-O,O',S,S)- (mu~2~-2-Thiobarbiturato-S,S)-tris(mu~2~-aqua)-di-sodium
• Formula: C4 H6 N2 Na O3.5 S
• Calculated formula: C4 H6 N2 Na O3.5 S
• SMILES: S=C1NC(=CC(=O)N1)[O-].[Na+].O.O
• Title of publication: Hydrated pseudo-polymorphs [Na2(H2O)x](2-thiobarbiturate)2 (x = 3, 4, 5): crystal structure, spectroscopic and thermal properties
• Authors of publication: N.N. Golovnev; M.S. Molokeev; I.V. Sterkhova; V.V. Atuchin; M.Y. Sidorenko
• Journal of publication: Journal of Coordination Chemistry
• Year of publication: 2016
• Journal volume: 69
• Journal issue: 21
• Pages of publication: 3219 - 3230
• a: 10.4177 ± 0.001 Å
• b: 10.9492 ± 0.0008 Å
• c: 13.6822 ± 0.0011 Å
• α: 90°
• β: 110.206 ± 0.002°
• γ: 90°
• Cell volume: 1464.6 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• 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: 0.0322
• Residual factor for significantly intense reflections: 0.0263
• Weighted residual factors for significantly intense reflections: 0.069
• Weighted residual factors for all reflections included in the refinement: 0.0724
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes