Information card for entry 4086574

Structure parameters

• Formula: C42 H82 Mn2 N2 O9 P4
• Calculated formula: C42 H82 Mn2 N2 O9 P4
• SMILES: [Mn]12([P](CC[NH]2CC[P]1(C(C)C)C(C)C)(C(C)C)C(C)C)(C#[O])(C#[O])OC(=O)C(=O)O[Mn]12([P](CC[NH]2CC[P]1(C(C)C)C(C)C)(C(C)C)C(C)C)(C#[O])C#[O].O1CCCC1
• Title of publication: 1,2-Addition of Formic or Oxalic Acid to‒N{CH2CH2(PiPr2)}2-Supported Mn(I) Dicarbonyl Complexes and the Manganese-Mediated Decomposition of Formic Acid
• Authors of publication: Tondreau, Aaron M.; Boncella, James M.
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 12
• Pages of publication: 2049
• a: 15.9603 ± 0.0016 Å
• b: 14.1486 ± 0.0014 Å
• c: 22.102 ± 0.002 Å
• α: 90°
• β: 92.575 ± 0.002°
• γ: 90°
• Cell volume: 4985.9 ± 0.8 ų
• Cell temperature: 109 ± 2 K
• Ambient diffraction temperature: 109 ± 2 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: 0.0621
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.0975
• Weighted residual factors for all reflections included in the refinement: 0.1062
• Goodness-of-fit parameter for all reflections included in the refinement: 1.133
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No