Information card for entry 1559127

Structure parameters

• Common name: Barium oxalate monodeuterate BaC2O4.D2O
• Formula: C2 Ba D2 O5
• Calculated formula: C2 Ba D2 O5
• SMILES: C(=O)([O-])C(=O)[O-].[Ba+2].O([2H])[2H]
• Title of publication: Hydrogen Bonds in the Structure of BaC2O4.D2O
• Authors of publication: Christensen, A. Norlund
• Journal of publication: Acta Chemica Scandinavica
• Year of publication: 1992
• Journal volume: 46
• Pages of publication: 240 - 243
• a: 10.0648 ± 0.0003 Å
• b: 7.935 ± 0.0002 Å
• c: 6.8503 ± 0.0002 Å
• α: 90°
• β: 122.35 ± 0.02°
• γ: 90°
• Cell volume: 462.18 ± 0.1 ų
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• RFsqd: 0.084
• Residual factor R(I) for significantly intense reflections: 0.101
• Method of determination: powder diffraction
• Diffraction radiation probe: neutron
• Diffraction radiation wavelength: 1.909 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No