Information card for entry 4089034

Structure parameters

• Formula: C39 H41 Al N2
• Calculated formula: C39 H41 Al N2
• SMILES: [Al]([N]1(NC2C3CC4CC(CC2C4)C3)CCCCC1)(C#Cc1ccccc1)(C#Cc1ccccc1)C#Cc1ccccc1
• Title of publication: Aluminum and Gallium Hydrazides as Active Lewis Pairs: Cooperative C‒H Bond Activation with H‒C≡C‒Ph and Pentafluorobenzene
• Authors of publication: Uhl, Werner; Willeke, Matthias; Hengesbach, Frank; Hepp, Alexander; Layh, Marcus
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 21
• Pages of publication: 3701
• a: 11.4789 ± 0.0002 Å
• b: 13.8769 ± 0.0003 Å
• c: 20.0396 ± 0.0004 Å
• α: 90°
• β: 91.625 ± 0.001°
• γ: 90°
• Cell volume: 3190.86 ± 0.11 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.064
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.1317
• Weighted residual factors for all reflections included in the refinement: 0.1415
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No