Information card for entry 4033185

Structure parameters

• Chemical name: compound 7a
• Formula: C20 H18
• Calculated formula: C20 H18
• SMILES: C1C(=CC2C=C(CC12)c1ccccc1)c1ccccc1
• 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: 36.346 ± 0.0015 Å
• b: 36.346 ± 0.0015 Å
• c: 5.8926 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 6741.4 ± 0.5 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 2
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0548
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.108
• Weighted residual factors for all reflections included in the refinement: 0.1153
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No