Information card for entry 1529218

Structure parameters

• Mineral name: catena-bis(2-thiobarbiturato)-diaqua-barium
• Formula: C8 H6 Ba N4 O6 S2
• Calculated formula: C8 H10 Ba N4 O6 S2
• SMILES: S=C1NC(=O)C=C([O-])N1.[Ba+2].O.[O-]C1=CC(=O)NC(=S)N1.O
• Title of publication: Crystal structures of two barium 2-thiobarbiturate complexes
• Authors of publication: Golovnev, Nikolay; Molokeev, Maxim
• Journal of publication: Journal of Structural Chemistry
• Year of publication: 2014
• Journal volume: 55
• Journal issue: 5
• Pages of publication: 871
• a: 6.87295 ± 0.00014 Å
• b: 16.66399 ± 0.00021 Å
• c: 11.85043 ± 0.00017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1357.24 ± 0.04 ų
• Cell temperature: 300 K
• Ambient diffraction temperature: 300 K
• Number of distinct elements: 6
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor R(I) for significantly intense reflections: 3.096
• Goodness-of-fit parameter for all reflections: 3.881
• 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