Information card for entry 4112102

Structure parameters

• Formula: C49 H65 Al N3
• Calculated formula: C49 H65 Al N3
• SMILES: [Al]12([N](=C(C)c3[n]1c(ccc3)C(=[N]2c1c(cccc1C(C)C)C(C)C)C)c1c(cccc1C(C)C)C(C)C)(C)C.c1ccccc1C.c1ccccc1C
• Title of publication: Formation of a Paramagnetic Al Complex and Extrusion of Fe during the Reaction of (Diiminepyridine)Fe with AlR3 (R = Me, Et)
• Authors of publication: Jennifer Scott; Sandro Gambarotta; Ilia Korobkov; Quinten Knijnenburg; Bas de Bruin; Peter H. M. Budzelaar
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• Journal volume: 127
• Pages of publication: 17204 - 17206
• a: 10.727 ± 0.006 Å
• b: 12.871 ± 0.007 Å
• c: 16.3 ± 0.009 Å
• α: 90°
• β: 98.068 ± 0.01°
• γ: 90°
• Cell volume: 2228 ± 2 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 4
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.1492
• Residual factor for significantly intense reflections: 0.0758
• Weighted residual factors for significantly intense reflections: 0.136
• Weighted residual factors for all reflections included in the refinement: 0.1612
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No