Information card for entry 1517870

Structure parameters

• Formula: C21 H29 Cl N Rh
• Calculated formula: C21 H26 Cl N Rh
• SMILES: [cH]12[c]3([cH]4[cH]5[c]1(C(C)(C)C)[Rh]12345(c2ccccc2C=[N]1C)Cl)C(C)(C)C
• Title of publication: Ligand Design for Rh(III)-Catalyzed C-H Activation: An Unsymmetrical Cyclopentadienyl Enables a Regioselective Synthesis of Dihydroisoquinolones.
• Authors of publication: Hyster, Todd K.; Dalton, Derek M.; Rovis, Tomislav
• Journal of publication: Chemical science (Royal Society of Chemistry : 2010)
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 1
• Pages of publication: 254 - 258
• a: 11.7956 ± 0.0012 Å
• b: 12.394 ± 0.0012 Å
• c: 13.9527 ± 0.0014 Å
• α: 85.713 ± 0.005°
• β: 81.671 ± 0.006°
• γ: 80.615 ± 0.005°
• Cell volume: 1988.5 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1003
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.1073
• Weighted residual factors for all reflections included in the refinement: 0.1324
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No