Information card for entry 1545737

Structure parameters

• Formula: C45 H63 F3 Fe3 N6
• Calculated formula: C45 H63 F3 Fe3 N6
• SMILES: [Fe]123N4Cc5c(c6CN7[Fe]8([F][Fe]9(N(Cc(c6CC)c5CC)C(=CC(=[N]9Cc5c(c(c(c(C[N]8=C(C=C7C)C)c5CC)CC)C[N]3=C(C=C4C)C)CC)C)C)[F]1)[F]2)CC
• 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: 20.7273 ± 0.0014 Å
• b: 11.4948 ± 0.0008 Å
• c: 21.957 ± 0.002 Å
• α: 90°
• β: 112.429 ± 0.003°
• γ: 90°
• Cell volume: 4835.7 ± 0.7 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0421
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0899
• Weighted residual factors for all reflections included in the refinement: 0.0932
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No