Information card for entry 7047323

Structure parameters

• Formula: C20 H30 Br Sc
• Calculated formula: C20 H30 Br Sc
• Title of publication: Solid-state ⁴⁵Sc NMR studies of Cp*₂Sc-X and Cp*₂ScX(THF).
• Authors of publication: Huynh, Winn; Culver, Damien B.; Tafazolian, Hosein; Conley, Matthew P.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2018
• Journal volume: 47
• Journal issue: 37
• Pages of publication: 13063 - 13071
• a: 8.935 ± 0.0003 Å
• b: 13.8389 ± 0.0005 Å
• c: 15.7599 ± 0.0006 Å
• α: 90°
• β: 95.8039 ± 0.0006°
• γ: 90°
• Cell volume: 1938.73 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0406
• Residual factor for significantly intense reflections: 0.0294
• Weighted residual factors for significantly intense reflections: 0.0715
• Weighted residual factors for all reflections included in the refinement: 0.0761
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No