Information card for entry 7049939

Structure parameters

• Formula: C94 H79 B Cl3 F20 N3 O P S Sc
• Calculated formula: C94 H79 B Cl3 F20 N3 O P S Sc
• Title of publication: Scandium complexes containing β-diketiminato ligands with pendant phosphanyl groups: competition between Sc/γ-C [4 + 2] cycloaddition and Sc/P frustrated Lewis pair reactions.
• Authors of publication: Yao, Tu; Xu, Pengfei; Xu, Xin
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2019
• Journal volume: 48
• Journal issue: 22
• Pages of publication: 7743 - 7754
• a: 12.5176 ± 0.0006 Å
• b: 17.4496 ± 0.0009 Å
• c: 20.457 ± 0.001 Å
• α: 81.401 ± 0.002°
• β: 79.057 ± 0.002°
• γ: 83.191 ± 0.002°
• Cell volume: 4319 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 10
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.081
• Residual factor for significantly intense reflections: 0.0581
• Weighted residual factors for significantly intense reflections: 0.1478
• Weighted residual factors for all reflections included in the refinement: 0.164
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No