Information card for entry 1529242

Structure parameters

• Chemical name: Catena-(mu~6~-1,3-diethyl-2-thiobarbiturato-O,O,O'O',S,S)-thallium
• Formula: C8 H11 N2 O2 S Tl
• Calculated formula: C8 H11 N2 O2 S Tl
• 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: 4.3767 ± 0.0004 Å
• b: 14.7003 ± 0.0014 Å
• c: 16.6064 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1068.44 ± 0.17 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0342
• Residual factor for significantly intense reflections: 0.0263
• Weighted residual factors for significantly intense reflections: 0.0436
• Weighted residual factors for all reflections included in the refinement: 0.0455
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes