Information card for entry 1529240

Structure parameters

• Chemical name: ammonium 1,3-diethyl-2-thiobarbiturate
• Formula: C8 H15 N3 O2 S
• Calculated formula: C8 H15 N3 O2 S
• SMILES: S=C1N(C(=O)C=C([O-])N1CC)CC.[NH4+]
• Title of publication: Crystal structure, spectroscopic and thermal properties of the 1,3-diethyl-2-thiobarbiturate of Rb+, Cs+, Tl+ and NH4+ complexes
• Authors of publication: Molokeev, Maxim; Golovnev, Nikolay; Vereshchagin, Sergey; Atuchin, Victor
• Journal of publication: Polyhedron
• Year of publication: 2015
• Journal volume: 98
• Journal issue: 0
• Pages of publication: 113
• a: 8.472 ± 0.002 Å
• b: 8.853 ± 0.004 Å
• c: 8.964 ± 0.002 Å
• α: 98.436 ± 0.004°
• β: 116.059 ± 0.003°
• γ: 109.916 ± 0.004°
• Cell volume: 531.8 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0502
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.1071
• Weighted residual factors for all reflections included in the refinement: 0.1156
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes