Information card for entry 4080131

Structure parameters

• Formula: C42.5 H72 Al3 La N2
• Calculated formula: C42.5 H72 Al3 La N2
• SMILES: [La]12345678([CH3][Al]([CH3]2)(C)C)([N](c2c(cccc2CC)CC)=CN([Al](C)(C)C)[c]24[c]3([cH]8[cH]7[cH]6[c]52CC)CC)[CH3][Al]([CH3]1)(C)C.Cc1ccccc1.c1ccccc1C
• Title of publication: C–H Bond Activation and Isoprene Polymerization by Rare-Earth-Metal Tetramethylaluminate Complexes Bearing Formamidinato N-Ancillary Ligands
• Authors of publication: Hamidi, Shima; Jende, Lars N.; Martin Dietrich, H.; Maichle-Mössmer, Cäcilia; Törnroos, Karl W.; Deacon, Glen B.; Junk, Peter C.; Anwander, Reiner
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 5
• Pages of publication: 1209
• a: 20.3515 ± 0.0014 Å
• b: 18.6499 ± 0.0011 Å
• c: 12.4888 ± 0.0008 Å
• α: 90°
• β: 96.487 ± 0.005°
• γ: 90°
• Cell volume: 4709.8 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0612
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.088
• Weighted residual factors for all reflections included in the refinement: 0.0926
• Goodness-of-fit parameter for all reflections included in the refinement: 1.145
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No