Information card for entry 1512925

Structure parameters

• Formula: C6 H24 Br2 Ca O6
• Calculated formula: C6 H24 Br2 Ca O6
• SMILES: [Br-].[Ca]([OH]C)([OH]C)([OH]C)([OH]C)([OH]C)[OH]C.[Br-]
• Title of publication: Structural characterization of methanol substituted lanthanum halides
• Authors of publication: Timothy J. Boyle; Leigh Anna M. Ottley; Todd M. Alam; Mark A. Rodriguez; Pin Yang; Sarah K. Mcintyre
• Journal of publication: Polyhedron
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 7
• Pages of publication: 1784 - 1795
• a: 8.386 ± 0.0012 Å
• b: 8.386 ± 0.0012 Å
• c: 6.8655 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 418.13 ± 0.14 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 147
• Hermann-Mauguin space group symbol: P -3
• Hall space group symbol: -P 3
• Residual factor for all reflections: 0.0426
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.1027
• Weighted residual factors for all reflections included in the refinement: 0.1038
• Goodness-of-fit parameter for all reflections included in the refinement: 1.298
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No