Information card for entry 4501976

Structure parameters

• Formula: C12 H19 Ba2 O13.5
• Calculated formula: C12 H18 Ba2 O13.5
• Title of publication: Two- and Three-Dimensional Assemblies Formed by Alkali Metal (Li+−Cs+) and Ba2+Ions with Bicyclo[2.2.2]oct-7-ene-2,3,5,6-tetracarboxylic Acid
• Authors of publication: Thuéry, Pierre; Masci, Bernardo
• Journal of publication: Crystal Growth & Design
• Year of publication: 2010
• Journal volume: 10
• Journal issue: 9
• Pages of publication: 4109
• a: 11.115 ± 0.0004 Å
• b: 14.8634 ± 0.0005 Å
• c: 11.6445 ± 0.0003 Å
• α: 90°
• β: 115.168 ± 0.002°
• γ: 90°
• Cell volume: 1741.12 ± 0.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0265
• Residual factor for significantly intense reflections: 0.0229
• Weighted residual factors for significantly intense reflections: 0.0574
• Weighted residual factors for all reflections included in the refinement: 0.0584
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No