Information card for entry 1550473

Structure parameters

• Formula: C46 H68 Al2 N2
• Calculated formula: C46 H68 Al2 N2
• SMILES: [Al]123456([Al]789%10(N1c1ccccc1)(N2c1ccccc1)[c]1([c]%10([cH]9[c]8([cH]71)C(C)(C)C)C(C)(C)C)C(C)(C)C)[c]1([c]6([cH]5[c]4([cH]31)C(C)(C)C)C(C)(C)C)C(C)(C)C
• Title of publication: Monomeric Cp3tAl(I): Synthesis, reactivity, and the concept of valence isomerism
• Authors of publication: Braunschweig, Holger; Kupfer, Thomas; Hofmann, Alexander; Tröster, Tobias
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 17.2467 ± 0.0017 Å
• b: 13.0572 ± 0.0009 Å
• c: 18.6141 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4191.8 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1067
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.0955
• Weighted residual factors for all reflections included in the refinement: 0.1138
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No