Information card for entry 1529229

Structure parameters

• Chemical name: Catena-bis(2-thiobarbiturato)diaquairon(II)
• Formula: C8 H10 Fe N4 O6 S2
• Calculated formula: C8 H10 Fe N4 O6 S2
• SMILES: [Fe]1([OH2])([OH2])OC2=CC(=O)NC(N2)=[S][Fe]2([OH2])([OH2])(OC3=CC(=O)NC(=[S]1)N3)[S]=C1NC(=CC(=O)N1)O[Fe]1([OH2])([OH2])([S]=C3NC(=CC(=O)N3)O2)[S]=C2NC(=CC(=O)N2)O[Fe]([OH2])([OH2])[S]=C2NC(=CC(=O)N2)O1
• Title of publication: Crystal structure and properties of the precursor [Ni(H2O)6](HTBA)2.2H2O and the complexes M(HTBA)2(H2O)2 (M=Ni, Co, Fe)
• Authors of publication: Golovnev, Nikolay; Molokeev, Maxim; Vereshchagin, Sergey; Atuchin, Victor; Sidorenko, Maxim; Dmitrushkov, Michael
• Journal of publication: Polyhedron
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 0
• Pages of publication: 71
• a: 6.87606 ± 0.00033 Å
• b: 7.08625 ± 0.00037 Å
• c: 7.27721 ± 0.00031 Å
• α: 91.1743 ± 0.0018°
• β: 102.687 ± 0.0019°
• γ: 113.471 ± 0.0012°
• Cell volume: 314.99 ± 0.03 ų
• Cell temperature: 300 K
• Ambient diffraction temperature: 300 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor R(I) for significantly intense reflections: 0.231
• Goodness-of-fit parameter for all reflections: 1.535
• Goodness-of-fit parameter for all reflections included in the refinement: 1.239
• Method of determination: powder diffraction
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.5406 Å
• Diffraction radiation type: CuKα~1~~2~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes