Information card for entry 2019040

Structure parameters

• Chemical name: μ-Aqua-octaaquabis(μ-2-thiobarbiturato-κ^2^<i>O</i>:<i>O</i>')bis(2-thiobarbiturato-κ<i>O</i>)tetralithium(I) dihydrate
• Formula: C16 H34 Li4 N8 O19 S4
• Calculated formula: C16 H34 Li4 N8 O19 S4
• SMILES: S=C1NC(C=C(O[Li]([OH2])([OH2])[OH2])N1)=[O][Li](OC1NC(=S)NC(=O)C=1)([OH2])[OH2][Li](OC1NC(=S)NC(=O)C=1)([O]=C1NC(=S)NC(O[Li]([OH2])([OH2])[OH2])=C1)[OH2].O.O
• 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: 18.1669 ± 0.0016 Å
• b: 7.2059 ± 0.0006 Å
• c: 26.435 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3460.6 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0664
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.1356
• Weighted residual factors for all reflections included in the refinement: 0.1462
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes