Information card for entry 4113732

Structure parameters

• Formula: C66 H54 B Br2 F20 N2 Sc
• Calculated formula: C66 H54 B Br2 F20 N2 Sc
• SMILES: [Sc]123456(N(C(=CC(=[N]1c1c(cccc1C(C)C)C(C)C)C)C)c1c(cccc1C(C)C)C(C)C)(C)[c]1([cH]2[cH]3[cH]4[cH]5[cH]61)Br.[B-](c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F.Brc1ccccc1
• Title of publication: Cationic Organoscandium β-Diketiminato Chemistry: Arene Exchange Kinetics in Solvent Separated Ion Pairs
• Authors of publication: Paul G. Hayes; Warren E. Piers; Masood Parvez
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 5622 - 5623
• a: 18.789 ± 0.003 Å
• b: 14.249 ± 0.003 Å
• c: 24.539 ± 0.004 Å
• α: 90°
• β: 106.697 ± 0.011°
• γ: 90°
• Cell volume: 6293 ± 2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• 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: 0.1072
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.1289
• Weighted residual factors for all reflections included in the refinement: 0.1608
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No