Information card for entry 4072041

Structure parameters

• Formula: C33 H46 La N3
• Calculated formula: C33 H46 La N3
• SMILES: [La]12([N]3(C)CC[N]1(C)CC([N]12CCCC1)(C)C3)(Cc1ccccc1)(Cc1ccccc1)Cc1ccccc1
• 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: 17.907 ± 0.003 Å
• b: 12.848 ± 0.002 Å
• c: 12.995 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2989.7 ± 0.8 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0947
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.0961
• Weighted residual factors for all reflections included in the refinement: 0.1101
• Goodness-of-fit parameter for all reflections included in the refinement: 0.963
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No