Information card for entry 7103089

Structure parameters

• Common name: PyrScBz2
• Formula: C30 H44 N3 Sc
• Calculated formula: C30 H44 N3 Sc
• SMILES: [Sc]123456([n]7[c]1([cH]2[cH]3[c]47C(C)(C)C)C(C)(C)C)([N](c1c(C5)cccc1)(C)C)[N](c1c(C6)cccc1)(C)C
• 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: 11.2137 ± 0.0014 Å
• b: 21.339 ± 0.003 Å
• c: 11.5163 ± 0.0014 Å
• α: 90°
• β: 92.376 ± 0.002°
• γ: 90°
• Cell volume: 2753.4 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.0628
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.1135
• Weighted residual factors for all reflections included in the refinement: 0.1177
• Goodness-of-fit parameter for all reflections included in the refinement: 1.202
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No