Information card for entry 7103092

Structure parameters

• Common name: PyrScBzB
• Formula: C49 H42 B F20 N2 O2 Sc
• Calculated formula: C49 H42 B F20 N2 O2 Sc
• SMILES: [Sc]125678([O](CC[O]1C)C)([N](c1c(C2)cccc1)(C)C)N1[C]5(=[CH]6[CH]7=[C]81C(C)(C)C)C(C)(C)C.Fc1c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c(F)c(F)c1F
• Title of publication: Synthesis and styrene polymerisation catalysis of eta5- and eta1-pyrrolyl-ligated cationic rare earth metal aminobenzyl complexes.
• Authors of publication: Nishiura, Masayoshi; Mashiko, Tomohiro; Hou, Zhaomin
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2008
• Journal issue: 17
• Pages of publication: 2019 - 2021
• a: 17.6894 ± 0.0012 Å
• b: 20.7503 ± 0.0014 Å
• c: 26.9268 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9883.8 ± 1.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0634
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1098
• Weighted residual factors for all reflections included in the refinement: 0.1189
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No