Information card for entry 1546428

Structure parameters

• Formula: C16 H32 Mn N4 O9 S2
• Calculated formula: C16 H32 Mn N4 O9 S2
• SMILES: [Mn](OC1N(C(=S)N(C(=O)C=1)CC)CC)(OC1N(C(=S)N(C(=O)C=1)CC)CC)([OH2])([OH2])([OH2])[OH2].O
• Title of publication: Coordination effects in hydrated manganese(II) 1,3-diethyl-2-thiobarbiturates and their thermal stability
• Authors of publication: Nicolay N. Golovnev; Maxim S. Molokeev; Irina V. Sterkhova; Maxim K. Lesnikov; Victor V. Atuchin
• Journal of publication: Polyhedron
• Year of publication: 2017
• Journal volume: 134
• Journal issue: 0
• Pages of publication: 120 - 125
• a: 11.8868 ± 0.0003 Å
• b: 13.8324 ± 0.0003 Å
• c: 29.9847 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4930.2 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0452
• Residual factor for significantly intense reflections: 0.0302
• Weighted residual factors for significantly intense reflections: 0.0698
• Weighted residual factors for all reflections included in the refinement: 0.076
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No