Information card for entry 4312814

Structure parameters

• Formula: C48 H43 B2 F20 N4 O2 Sc
• Calculated formula: C48 H43 B2 F20 N4 O2 Sc
• Title of publication: Elucidation of a Sc(I) Complex by DFT Calculations and Reactivity Studies
• Authors of publication: Ana-Mirela Neculai; Christopher C. Cummins; Dante Neculai; Herbert W. Roesky; Gàbor Bunkòczi; Bernhardt Walfort; Dietmar Stalke
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 8803 - 8810
• a: 10.865 ± 0.002 Å
• b: 13.518 ± 0.003 Å
• c: 19.173 ± 0.004 Å
• α: 71.83 ± 0.03°
• β: 85.12 ± 0.03°
• γ: 69.11 ± 0.03°
• Cell volume: 2498.6 ± 1.1 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0486
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.1364
• Weighted residual factors for all reflections included in the refinement: 0.1403
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No