Information card for entry 4336402

Structure parameters

• Formula: Ba2 Cu H6 O6
• Calculated formula: Ba2 Cu H6 O6
• SMILES: O[Cu](O)(O)O.[OH-].[Ba+2].[OH-].[Ba+2]
• Title of publication: Crystal Growth of New Hexahydroxometallates Using a Hydroflux
• Authors of publication: W. Michael Chance; Daniel E. Bugaris; Athena S. Sefat; Hans-Conrad zur Loye
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 11723 - 11733
• a: 6.0341 ± 0.0012 Å
• b: 6.4384 ± 0.0013 Å
• c: 8.3844 ± 0.0017 Å
• α: 90°
• β: 92.51 ± 0.03°
• γ: 90°
• Cell volume: 325.42 ± 0.11 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0153
• Residual factor for significantly intense reflections: 0.0141
• Weighted residual factors for significantly intense reflections: 0.033
• Weighted residual factors for all reflections included in the refinement: 0.0333
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No