Information card for entry 4072040

Structure parameters

• Formula: C37 H54 N3 O Sc
• Calculated formula: C37 H54 N3 O Sc
• SMILES: [Sc]12([N]3(C)CC[N]1(C)CC([N]12CCCC1)(C)C3)(Cc1ccccc1)(Cc1ccccc1)Cc1ccccc1.O1CCCC1
• Title of publication: Neutral and Cationic Rare Earth Metal Alkyl and Benzyl Compounds with the 1,4,6-Trimethyl-6-pyrrolidin-1-yl-1,4-diazepane Ligand and Their Performance in the Catalytic Hydroamination/Cyclization of Aminoalkenes
• Authors of publication: Ge, Shaozhong; Meetsma, Auke; Hessen, Bart
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 20
• Pages of publication: 5339
• a: 9.5975 ± 0.0009 Å
• b: 9.7793 ± 0.0009 Å
• c: 18.7475 ± 0.0018 Å
• α: 100.653 ± 0.0016°
• β: 96.5794 ± 0.0017°
• γ: 106.247 ± 0.0016°
• Cell volume: 1634.2 ± 0.3 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0687
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.1173
• Weighted residual factors for all reflections included in the refinement: 0.1258
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No