Information card for entry 1529226

Structure parameters

• Chemical name: Hexaaquanickel(II) bis(2-thiobarbiturate) dihydrate
• Formula: C8 H26 N4 Ni O14 S2
• Calculated formula: C8 H26 N4 Ni O14 S2
• SMILES: S=C1NC(=O)C=C([O-])N1.O.[OH2][Ni]([OH2])([OH2])([OH2])([OH2])[OH2].O.S=C1NC(=O)C=C([O-])N1.O.O
• 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: 7.389 ± 0.006 Å
• b: 7.631 ± 0.006 Å
• c: 10.082 ± 0.008 Å
• α: 101.278 ± 0.008°
• β: 96.786 ± 0.008°
• γ: 108.066 ± 0.008°
• Cell volume: 520.2 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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 for all reflections: 0.0616
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.1511
• Weighted residual factors for all reflections included in the refinement: 0.166
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes