Information card for entry 4514652

Structure parameters

• Formula: C18 H44 B Br Fe N2 O2 P4
• Calculated formula: C18 H44 B Br Fe N2 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: 12.7253 ± 0.0009 Å
• b: 10.5434 ± 0.0007 Å
• c: 21.3482 ± 0.0014 Å
• α: 90°
• β: 102.389 ± 0.002°
• γ: 90°
• Cell volume: 2797.5 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0634
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.1033
• Weighted residual factors for all reflections included in the refinement: 0.1147
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No