Information card for entry 1573923

Structure parameters

• Formula: C74 H62 Fe4 N4 O10 P4
• Calculated formula: C74 H62 Fe4 N4 O10 P4
• SMILES: [Fe]12([Fe]34([Fe]5([Fe]13([N]245)(C#[O])(C#[O])C#[O])([P](CCN)(c1ccccc1)c1ccccc1)(C#[O])C#[O])(C#[O])(C#[O])C#[O])([P](CCN)(c1ccccc1)c1ccccc1)(C#[O])C#[O].[P+](c1ccccc1)(N=P(c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
• 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: 12.2009 ± 0.0006 Å
• b: 16.4108 ± 0.0008 Å
• c: 17.708 ± 0.0008 Å
• α: 82.274 ± 0.002°
• β: 76.135 ± 0.003°
• γ: 84.742 ± 0.003°
• Cell volume: 3404.5 ± 0.3 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0436
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0804
• Weighted residual factors for all reflections included in the refinement: 0.0866
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No