Information card for entry 4080110

Structure parameters

• Formula: C68 H107 N9 O0.5 Y
• Calculated formula: C68 H107 N9 O0.5 Y
• SMILES: [Y]123([N](=C(N1C1CCCCC1)[C@H](N(C)C)c1ccccc1)C1CCCCC1)([N](=C(N2C1CCCCC1)[C@H](N(C)C)c1ccccc1)C1CCCCC1)[N](=C(N3C1CCCCC1)[C@H](N(C)C)c1ccccc1)C1CCCCC1.O(CC)CC.[Y]123([N](=C(N1C1CCCCC1)[C@@H](N(C)C)c1ccccc1)C1CCCCC1)([N](=C(N2C1CCCCC1)[C@@H](N(C)C)c1ccccc1)C1CCCCC1)[N](=C(N3C1CCCCC1)[C@@H](N(C)C)c1ccccc1)C1CCCCC1
• Title of publication: Insertion Reactions and Catalytic Hydrophosphination of Heterocumulenes using 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: 2013
• Journal volume: 32
• Journal issue: 5
• Pages of publication: 1141 - 1149
• a: 14.4154 ± 0.0003 Å
• b: 22.0265 ± 0.0003 Å
• c: 21.506 ± 0.0004 Å
• α: 90°
• β: 97.955 ± 0.001°
• γ: 90°
• Cell volume: 6762.9 ± 0.2 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• 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: 0.0841
• Residual factor for significantly intense reflections: 0.0724
• Weighted residual factors for significantly intense reflections: 0.2152
• Weighted residual factors for all reflections included in the refinement: 0.2296
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No