Information card for entry 4514651

Structure parameters

• Formula: C54.5 H51 B Br Cl5 Fe O2 P4
• Calculated formula: C54.5 H51 B Br Cl5 Fe O2 P4
• Title of publication: Redox-Active, Boron-Based Ligands in Iron Complexes with Inverted Hydride Reactivity in Dehydrogenation Catalysis
• Authors of publication: Bäcker, Andreas; Li, Yinwu; Fritz, Maximilian; Grätz, Maik; Ke, Zhuofeng; Langer, Robert
• Journal of publication: ACS Catalysis
• Year of publication: 2019
• Journal volume: 9
• Journal issue: 8
• Pages of publication: 7300
• a: 11.496 ± 0.002 Å
• b: 12.374 ± 0.003 Å
• c: 20.858 ± 0.004 Å
• α: 97.02 ± 0.03°
• β: 94.81 ± 0.03°
• γ: 111.71 ± 0.03°
• Cell volume: 2709 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1184
• Residual factor for significantly intense reflections: 0.0864
• Weighted residual factors for significantly intense reflections: 0.2293
• Weighted residual factors for all reflections included in the refinement: 0.2538
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No