Information card for entry 4500440

Structure parameters

• Formula: C14 H8 Ba F2 O4
• Calculated formula: C14 H8 Ba F2 O4
• Title of publication: Systematic Data Set for Structure−Property Investigations: Solubility and Solid-State Structure of Alkaline Earth Metal Salts of Benzoates
• Authors of publication: Arlin, Jean-Baptiste; Florence, Alastair J.; Johnston, Andrea; Kennedy, Alan R.; Miller, Gary J.; Patterson, Kirsty
• Journal of publication: Crystal Growth & Design
• Year of publication: 2011
• Journal volume: 11
• Journal issue: 4
• Pages of publication: 1318
• a: 10.3942 ± 0.0005 Å
• b: 7.7929 ± 0.0005 Å
• c: 16.1632 ± 0.001 Å
• α: 90°
• β: 103.679 ± 0.004°
• γ: 90°
• Cell volume: 1272.1 ± 0.13 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0449
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.1058
• Weighted residual factors for all reflections included in the refinement: 0.1113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No