Information card for entry 1568035

Structure parameters

• Formula: C44 H68 Br6 Mn5 O22
• Calculated formula: C44 H68 Br6 Mn5 O22
• SMILES: C(#[O])[Mn]12(C#[O])([Br][Mn](C#[O])(C#[O])([Br]1)([Br]2)C#[O])C#[O].C1CCC[O]1[Mn]([OH2])([O]1CCCC1)([OH2])([O]1CCCC1)[O]1CCCC1.C1CCCO1.C1CCCO1.C(#[O])[Mn]12(C#[O])(C#[O])[Br][Mn](C#[O])(C#[O])([Br]1)([Br]2)C#[O].C1CCCO1.C1CCCO1
• Title of publication: Selective oxidation of silanes into silanols with water using [MnBr(CO)₅] as a precatalyst.
• Authors of publication: Antico, Emanuele; Leutzsch, Markus; Wessel, Niklas; Weyhermüller, Thomas; Werlé, Christophe; Leitner, Walter
• Journal of publication: Chemical science
• Year of publication: 2022
• Journal volume: 14
• Journal issue: 1
• Pages of publication: 54 - 60
• a: 10.965 ± 0.0007 Å
• b: 11.6978 ± 0.0007 Å
• c: 13.6443 ± 0.0009 Å
• α: 111.74 ± 0.003°
• β: 101.903 ± 0.003°
• γ: 90.098 ± 0.003°
• Cell volume: 1584.79 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0647
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1272
• Weighted residual factors for all reflections included in the refinement: 0.1428
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No