Information card for entry 1542917

Structure parameters

• Chemical name: Catena-bis (mu~2~-1,3-diethyl-2-thiobarbiturato-O,O')-diaqua-calcium
• Formula: C16 H26 Ca N4 O6 S2
• Calculated formula: C16 H26 Ca N4 O6 S2
• SMILES: [Ca+2].O=C1N(C(=S)N(C([O-])=C1)CC)CC.S=C1N(C([O-])=CC(=O)N1CC)CC.O.O
• Title of publication: Influence of alkyl substituents in 1,3-diethyl-2-thiobarbituric acid on the coordination environment in M(H2O)2(1,3-diethyl-2-thiobarbiturate)2 M = Ca2+, Sr2+
• Authors of publication: N. Golovnev; M. Molokeev; A. Samoilo; V. Atuchin
• Journal of publication: Journal of Coordination Chemistry
• Year of publication: 2016
• Journal volume: 69
• Journal issue: 6
• Pages of publication: 957 - 965
• a: 9.3535 ± 0.0004 Å
• b: 13.8812 ± 0.0007 Å
• c: 16.9106 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2195.64 ± 0.18 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0372
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for significantly intense reflections: 0.081
• Weighted residual factors for all reflections included in the refinement: 0.0875
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes