Information card for entry 1550478

Structure parameters

• Formula: C34 H58 Al3 Br3
• Calculated formula: C34 H58 Al3 Br3
• SMILES: Br[Al]1234([Al](Br)(Br)[Al]5678[c]9([cH]8[c]7([c]6([cH]59)C(C)(C)C)C(C)(C)C)C(C)(C)C)[c]5([cH]1[c]2([cH]3[c]45C(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: 10.1424 ± 0.0016 Å
• b: 38.371 ± 0.007 Å
• c: 10.1825 ± 0.0019 Å
• α: 90°
• β: 105.719 ± 0.013°
• γ: 90°
• Cell volume: 3814.6 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0331
• Residual factor for significantly intense reflections: 0.0256
• Weighted residual factors for significantly intense reflections: 0.0496
• Weighted residual factors for all reflections included in the refinement: 0.0517
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No