Information card for entry 4514059

Structure parameters

• Formula: C18 H38 Mn N O2 P2
• Calculated formula: C18 H38 Mn N O2 P2
• SMILES: [MnH]12([P](C(C)C)(CC[NH]2CC[P]1(C(C)C)C(C)C)C(C)C)(C#[O])C#[O]
• Title of publication: Manganese Pincer Complexes for the Base-Free, Acceptorless Dehydrogenative Coupling of Alcohols to Esters: Development, Scope, and Understanding
• Authors of publication: Nguyen, Duc Hanh; Trivelli, Xavier; Capet, Frédéric; Paul, Jean-François; Dumeignil, Franck; Gauvin, Régis M.
• Journal of publication: ACS Catalysis
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 3
• Pages of publication: 2022
• a: 10.6335 ± 0.0008 Å
• b: 14.5777 ± 0.0011 Å
• c: 13.8441 ± 0.001 Å
• α: 90°
• β: 97.449 ± 0.004°
• γ: 90°
• Cell volume: 2127.9 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0596
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0718
• Weighted residual factors for all reflections included in the refinement: 0.079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No