Information card for entry 4033187

Structure parameters

• Chemical name: 'compound [RhCl(2a)]2'
• Formula: C41 H38 Cl4 Rh2
• Calculated formula: C41 H38 Cl4 Rh2
• SMILES: [Rh]1234([Cl][Rh]567([Cl]1)[C]1(C[C@H]8[CH]5=[C]6(C[C@H]8[CH]7=1)c1ccccc1)c1ccccc1)[C]1(C[C@H]5[CH]2=[C]3(C[C@H]5[CH]4=1)c1ccccc1)c1ccccc1.C(Cl)Cl
• Title of publication: Role of Regioisomeric Bicyclo[3.3.0]octa-2,5-diene Ligands in Rh Catalysis: Synthesis, Structural Analysis, Theoretical Study, and Application in Asymmetric 1,2- and 1,4-Additions.
• Authors of publication: Mühlhäuser, Tina; Savin, Alex; Frey, Wolfgang; Baro, Angelika; Schneider, Andreas J.; Döteberg, Heinz-Günter; Bauer, Florian; Köhn, Andreas; Laschat, Sabine
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 24
• Pages of publication: 13468 - 13480
• a: 12.2875 ± 0.0006 Å
• b: 17.5098 ± 0.0008 Å
• c: 33.0426 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7109.2 ± 0.6 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0638
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.0754
• Weighted residual factors for all reflections included in the refinement: 0.0804
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No