Information card for entry 4514650

Structure parameters

• Formula: C48 H44 B Br N2 P4
• Calculated formula: C48 H44 B Br N2 P4
• SMILES: P(N[P](c1ccccc1)(c1ccccc1)[BH2][P](NP(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
• 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: 10.551 ± 0.002 Å
• b: 12.062 ± 0.002 Å
• c: 18.905 ± 0.004 Å
• α: 82.63 ± 0.03°
• β: 81.72 ± 0.03°
• γ: 66.18 ± 0.03°
• Cell volume: 2171.5 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0465
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.1087
• Weighted residual factors for all reflections included in the refinement: 0.1249
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No