Information card for entry 1546429

Structure parameters

• Chemical name: Bis(mu~2~-1,3-diethyl-2-thiobarbiturato-O,O')-tetrakis(1,3-diethyl- 2-thiobarbiturato-O)-decaaqua-trimanganese(II)
• Formula: C48 H86 Mn3 N12 O22 S6
• Calculated formula: C48 H86 Mn3 N12 O22 S6
• SMILES: [Mn](OC1N(C(=S)N(C(=O)C=1)CC)CC)([OH2])([OH2])([OH2])(OC1N(C(=S)N(C(=O)C=1)CC)CC)OC1=CC(=[O][Mn]([OH2])([OH2])([O]=C2N(C(=S)N(C(=C2)O[Mn](OC2N(C(=S)N(C(=O)C=2)CC)CC)(OC2N(C(=S)N(C(=O)C=2)CC)CC)([OH2])([OH2])[OH2])CC)CC)([OH2])[OH2])N(C(=S)N1CC)CC
• 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: 9.0094 ± 0.0008 Å
• b: 14.0378 ± 0.0011 Å
• c: 14.5823 ± 0.0012 Å
• α: 109.494 ± 0.003°
• β: 92.834 ± 0.003°
• γ: 106.941 ± 0.003°
• Cell volume: 1640.9 ± 0.2 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: 0.0789
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1124
• Weighted residual factors for all reflections included in the refinement: 0.1265
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No