Information card for entry 1545736

Structure parameters

• Formula: C59 H76 Fe3 N6 O2
• Calculated formula: C59 H75.96 Fe3 N6 O2.04
• Title of publication: Reactivity of hydride bridges in a high-spin [Fe3(μ-H)3]3+ cluster: reversible H2/CO exchange and Fe‒H/B‒F bond metathesis
• Authors of publication: Anderton, Kevin J.; Knight, Brian J.; Rheingold, Arnold L.; Abboud, Khalil A.; García-Serres, Ricardo; Murray, Leslie J.
• Journal of publication: Chem. Sci.
• Year of publication: 2017
• a: 12.5204 ± 0.0006 Å
• b: 13.0808 ± 0.0007 Å
• c: 16.5376 ± 0.0008 Å
• α: 77.1659 ± 0.0011°
• β: 87.1605 ± 0.001°
• γ: 84.1531 ± 0.0011°
• Cell volume: 2626.1 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0404
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.082
• Weighted residual factors for all reflections included in the refinement: 0.0882
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No