Information card for entry 4031303

Structure parameters

• Formula: C8 H14 Mg N4 O8 S2
• Calculated formula: C8 H14 Mg N4 O8 S2
• SMILES: S=C1NC(O[Mg](OC2NC(=S)NC(=O)C=2)([OH2])[OH2])=CC(=O)N1.O.O
• Title of publication: Structures of bis(2-thiobarbiturato-O)tetraaquamagnesium and catena-[(mu2-2-thiobarbiturato-O,O)(2-thiobarbiturato-O) bis(mu2-aqua)diaquastrontium] monohydrate
• Authors of publication: Golovnev, Nikolay; Molokeev, Maxim
• Journal of publication: Russian Journal of Inorganic Chemistry
• Year of publication: 2014
• Journal volume: 59
• Journal issue: 2
• Pages of publication: 72
• a: 6.75979 ± 0.00017 Å
• b: 7.60604 ± 0.00017 Å
• c: 8.57969 ± 0.00019 Å
• α: 79.8216 ± 0.0015°
• β: 76.622 ± 0.0013°
• γ: 69.1242 ± 0.0013°
• Cell volume: 398.823 ± 0.017 ų
• Cell temperature: 300 K
• Ambient diffraction temperature: 300 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 R(I) for significantly intense reflections: 1.989
• Goodness-of-fit parameter for all reflections included in the refinement: 5.123
• Method of determination: powder diffraction
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.5406 Å
• Diffraction radiation type: CuKα~1~~2~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes