Information card for entry 1550471

Structure parameters

• Formula: C34 H58 Al2 Br2
• Calculated formula: C34 H58 Al2 Br2
• SMILES: Br[Al]1([Al]2345[c]6([cH]2[c]3([c]4([cH]56)C(C)(C)C)C(C)(C)C)C(C)(C)C)(Br)[c]2(cc(c([cH]12)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: 19.582 ± 0.006 Å
• b: 8.479 ± 0.002 Å
• c: 21.301 ± 0.008 Å
• α: 90°
• β: 93.33 ± 0.02°
• γ: 90°
• Cell volume: 3530.8 ± 1.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0428
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.1147
• Weighted residual factors for all reflections included in the refinement: 0.1182
• Goodness-of-fit parameter for all reflections included in the refinement: 1.186
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No