Information card for entry 1565066

Structure parameters

• Formula: C74 H90 Al2 Cr N4 O9
• Calculated formula: C74 H90 Al2 Cr N4 O9
• SMILES: [Cr](C#[O])(=C1C2O[Al]3(N(C(=CC(=[N]3c3c(cccc3C(C)C)C(C)C)C)C)c3c(C(C)C)cccc3C(C)C)C(=O)C=2O[Al]2(O1)[N](c1c(C(C)C)cccc1C(C)C)=C(C=C(C)N2c1c(C(C)C)cccc1C(C)C)C)(C#[O])(C#[O])(C#[O])C#[O].c1(ccccc1)C
• Title of publication: Reactions of Aluminium(I) with Transition Metal Carbonyls: Scope, Mechanism and Selectivity of CO Homologation
• Authors of publication: Crimmin, Mark Richard; Kong, Richard Y.; Batuecas, Maria
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 15.2826 ± 0.0005 Å
• b: 21.3743 ± 0.0009 Å
• c: 21.5531 ± 0.0008 Å
• α: 90°
• β: 92.741 ± 0.003°
• γ: 90°
• Cell volume: 7032.4 ± 0.5 ų
• Cell temperature: 173 ± 0.3 K
• Ambient diffraction temperature: 173 ± 0.3 K
• Number of distinct elements: 6
• 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: 0.1154
• Residual factor for significantly intense reflections: 0.0635
• Weighted residual factors for significantly intense reflections: 0.121
• Weighted residual factors for all reflections included in the refinement: 0.148
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No