Information card for entry 4107557

Structure parameters

• Formula: C55 H75 Cl Fe2 N P2 Rh
• Calculated formula: C55 H75 Cl Fe2 N P2 Rh
• SMILES: [RhH]1(Cl)([P]([c]23[cH]4[cH]([Fe]56789%1034[cH]3[cH]5[cH]6[cH]7[cH]83)[cH]9[cH]2%10)(C2CCCCC2)C2CCCCC2)([P]([c]23[cH]4[cH]5[cH]([Fe]6789%10345[cH]3[cH]7[cH]8[cH]9[cH]3%10)[cH]62)(C2CCCCC2)C2CCCCC2)[N](=CC(=C1)C)Cc1ccccc1
• Title of publication: Synthesis of Dihydropyridines and Pyridines from Imines and Alkynes via C-H Activation
• Authors of publication: Denise A. Colby; Robert G. Bergman; Jonathan A. Ellman
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 3645 - 3651
• a: 18.888 ± 0.003 Å
• b: 13.641 ± 0.002 Å
• c: 21.276 ± 0.004 Å
• α: 90°
• β: 113.504 ± 0.002°
• γ: 90°
• Cell volume: 5027 ± 1.4 ų
• Cell temperature: 123.2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0866
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for all reflections: 0.053
• Weighted residual factors for all reflections included in the refinement: 0.0433
• Goodness-of-fit parameter for all reflections included in the refinement: 1.27
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No