Information card for entry 1512930

Structure parameters

• Formula: C12 H24 Br3 O3 Sc
• Calculated formula: C12 H24 Br3 O3 Sc
• SMILES: Br[Sc](Br)(Br)([O]1CCCC1)([O]1CCCC1)[O]1CCCC1
• 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: 8.783 ± 0.003 Å
• b: 13.884 ± 0.005 Å
• c: 14.54 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1773.1 ± 1.1 ų
• Cell temperature: 181 ± 2 K
• Ambient diffraction temperature: 181 ± 2 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0986
• Residual factor for significantly intense reflections: 0.0967
• Weighted residual factors for significantly intense reflections: 0.3862
• Weighted residual factors for all reflections included in the refinement: 0.3895
• Goodness-of-fit parameter for all reflections included in the refinement: 2.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No