Information card for entry 1529220

Structure parameters

• Chemical name: Bis[(μ~2~-2-thiobarbiturato-O,S)-(2-thiobarbiturato-O)]-octaaqua-di-calcium
• Formula: C16 H28 Ca2 N8 O16 S4
• Calculated formula: C16 H28 Ca2 N8 O16 S4
• SMILES: [Ca]1([OH2])([OH2])([OH2])([OH2])(OC2=CC(=O)NC(=S)N2)OC2=CC(NC(=S)N2)=[O][Ca]([OH2])([OH2])([OH2])([OH2])(OC2=CC(=O)NC(=S)N2)OC2=CC(NC(=S)N2)=[O]1
• Title of publication: Calcium and strontium thiobarbiturates with discrete and polymeric structures
• Authors of publication: Golovnev, Nicolay; Molokeev, Maxim; Vereshchagin, Sergey; Atuchin, Victor
• Journal of publication: Journal of Coordination Chemistry
• Year of publication: 2013
• Journal volume: 66
• Journal issue: 23
• Pages of publication: 4119
• a: 8.418 ± 0.0008 Å
• b: 9.1422 ± 0.0009 Å
• c: 10.6741 ± 0.0011 Å
• α: 76.07 ± 0.001°
• β: 84.554 ± 0.001°
• γ: 70.733 ± 0.001°
• Cell volume: 752.55 ± 0.13 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: 0.068
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.0822
• Weighted residual factors for all reflections included in the refinement: 0.096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes