Information card for entry 4064846

Structure parameters

• Formula: C27 H36 Ce N3
• Calculated formula: C27 H36 Ce N3
• SMILES: [Ce]123456789([C]%10(=[CH]1C=CC=C%10)C6[N]5(C)C)(C([N]3(C)C)[C]14=[CH]2C=CC=C1)[N](C7[C]19C=CC=C[CH]8=1)(C)C
• Title of publication: Synthesis and Reactivity of Homoleptic α-MetalatedN,N-Dimethylbenzylamine Rare-Earth-Metal Complexes
• Authors of publication: Behrle, Andrew C.; Schmidt, Joseph A. R.
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 15
• Pages of publication: 3915
• a: 14.3904 ± 0.0013 Å
• b: 11.6029 ± 0.001 Å
• c: 14.9991 ± 0.0013 Å
• α: 90°
• β: 93.817 ± 0.002°
• γ: 90°
• Cell volume: 2498.8 ± 0.4 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 4
• 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: 0.0422
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0818
• Weighted residual factors for all reflections included in the refinement: 0.0852
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No