Information card for entry 1573922

Structure parameters

• Formula: C41 H52 Fe4 N3 O13 P
• Calculated formula: C41 H52 Fe4 N3 O13 P
• SMILES: [Fe]12([Fe]34([Fe]5([Fe]13([N]245)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O])([P](CCN)(c1ccccc1)c1ccccc1)(C#[O])C#[O].C([N+](CC)(CC)CC)C.C1OCCC1.C1OCCC1
• Title of publication: Amine groups alter product selectivity and rate of catalytic hydride transfer reactions
• Authors of publication: Pattanayak, Santanu; Siegel, Rachel E.; Liu, Yiming; Fettinger, James C.; Berben, Louise A.
• Journal of publication: Chemical Science
• Year of publication: 2025
• a: 17.157 ± 0.004 Å
• b: 10.6828 ± 0.0009 Å
• c: 25.135 ± 0.002 Å
• α: 90°
• β: 97.4945 ± 0.0014°
• γ: 90°
• Cell volume: 4567.5 ± 1.2 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 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: 0.067
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.074
• Weighted residual factors for all reflections included in the refinement: 0.0855
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No