Information card for entry 4107139

Structure parameters

• Formula: C20 H20 Fe4 N2 O12
• Calculated formula: C20 H20 Fe4 N2 O12
• 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])(C#[O])(C#[O])C#[O].[N+](CC)(CC)(CC)CC
• Title of publication: Directing the Reactivity of [HFe4N(CO)12]- toward H+ or CO2 Reduction by Understanding the Electrocatalytic Mechanism
• Authors of publication: M. Diego Rail; Louise A. Berben
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 18577 - 18579
• a: 9.1358 ± 0.0008 Å
• b: 12.1565 ± 0.0011 Å
• c: 12.4654 ± 0.0011 Å
• α: 107.847 ± 0.002°
• β: 94.415 ± 0.002°
• γ: 100.224 ± 0.002°
• Cell volume: 1284 ± 0.2 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0661
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1018
• Weighted residual factors for all reflections included in the refinement: 0.1087
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No