Information card for entry 1543020

Structure parameters

• Common name: [Et4N][Fe4N(CO)11PPh3]
• Formula: C41 H43 Fe4 N2 O12 P
• Calculated formula: C41 H43 Fe4 N2 O12 P
• SMILES: [Fe]12([Fe]34([Fe]51([Fe]3([N]245)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O])([P](c1ccccc1)(c1ccccc1)c1ccccc1)(C#[O])C#[O].O1CCCC1.[N+](CC)(CC)(CC)CC
• Title of publication: A pendant proton shuttle on [Fe4N(CO)12]−alters product selectivity in formate vs. H2production via the hydride [H‒Fe4N(CO)12]−
• Authors of publication: Loewen, Natalia D.; Thompson, Emily J.; Kagan, Michael; Banales, Carolina L.; Myers, Thomas W.; Fettinger, James C.; Berben, Louise A.
• Journal of publication: Chem. Sci.
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 4
• Pages of publication: 2728
• a: 25.63 ± 0.002 Å
• b: 10.6233 ± 0.0008 Å
• c: 31.622 ± 0.002 Å
• α: 90°
• β: 95.408 ± 0.001°
• γ: 90°
• Cell volume: 8571.6 ± 1.1 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0264
• Residual factor for significantly intense reflections: 0.0229
• Weighted residual factors for significantly intense reflections: 0.0572
• Weighted residual factors for all reflections included in the refinement: 0.059
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No