Information card for entry 4073537

Structure parameters

• Formula: C49 H60 B F10 N2 Sc
• Calculated formula: C49 H60 B F10 N2 Sc
• SMILES: [Sc]123([F]c4c(c(F)c(F)c(F)c4F)[B](C)(c4c([F]1)c(F)c(F)c(F)c4F)[H]3)([N](=C(C(C)(C)C)C=C(N2c1c(cccc1C(C)C)C(C)C)C(C)(C)C)c1c(cccc1C(C)C)C(C)C)C
• Title of publication: Accelerated Ligand Metalation in a β-Diketiminato Scandium Dimethyl Complex Activated with Bis(pentafluorophenyl)borane
• Authors of publication: Conroy, Korey D.; Hayes, Paul G.; Piers, Warren E.; Parvez, Masood
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 18
• Pages of publication: 4464
• a: 12.233 ± 0.005 Å
• b: 12.595 ± 0.004 Å
• c: 17.932 ± 0.008 Å
• α: 99.87 ± 0.02°
• β: 92.75 ± 0.02°
• γ: 117.27 ± 0.02°
• Cell volume: 2394.1 ± 1.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.072
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.0965
• Weighted residual factors for all reflections included in the refinement: 0.113
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No