Information card for entry 1529232

Structure parameters

• Chemical name: Catena-(mu~4~-thiobarbiturato-O,O,O',S)sodium
• Formula: C8 H11 N2 Na O2 S
• Calculated formula: C8 H11 N2 Na O2 S
• SMILES: S=C1N(CC)C(=O)C=C([O-])N1CC.[Na+]
• Title of publication: The cis-trans isomer transformation, spectroscopic and thermal properties of Li, Na, K 1,3-diethyl-2-thiobarbiturate complexes
• Authors of publication: Golovnev, Nikolay; Molokeev, Maxim; Vereshchagin, Sergey; Sterkhova, Irina; Atuchin, Victor
• Journal of publication: Polyhedron
• Year of publication: 2015
• Journal volume: 85
• Journal issue: 0
• Pages of publication: 493
• a: 10.5339 ± 0.0018 Å
• b: 7.6036 ± 0.0013 Å
• c: 14.186 ± 0.002 Å
• α: 90°
• β: 108.964 ± 0.004°
• γ: 90°
• Cell volume: 1074.6 ± 0.3 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.114
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1077
• Weighted residual factors for all reflections included in the refinement: 0.1317
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes