Information card for entry 4067629

Structure parameters

• Formula: C46 H73 Al P2
• Calculated formula: C46 H73 Al P2
• SMILES: [P+]1(c2c(C)cc(C)cc2C)(/C(=C/C(C)(C)C)P([Al](C\1=C\C(C)(C)C)(CC(C)(C)C)CC(C)(C)C)c1c(C)cc(C)cc1C)C#CC(C)(C)C
• Title of publication: C≡C Triple Bond Activation by Heterocyclic Aluminum Phosphinides
• Authors of publication: Westenberg, Hauke; Slootweg, J. Chris; Hepp, Alexander; Kösters, Jutta; Roters, Steffi; Ehlers, Andreas W.; Lammertsma, Koop; Uhl, Werner
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 6
• Pages of publication: 1323
• a: 12.956 ± 0.003 Å
• b: 20.415 ± 0.004 Å
• c: 17.439 ± 0.004 Å
• α: 90°
• β: 93.87 ± 0.03°
• γ: 90°
• Cell volume: 4602 ± 1.8 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• 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: 0.0643
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.088
• Weighted residual factors for all reflections included in the refinement: 0.0925
• Goodness-of-fit parameter for all reflections included in the refinement: 0.805
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No