Information card for entry 7116424

Structure parameters

• Chemical name: Compound3a
• Formula: C40.67 H53.33 N5 O4.17 Rh
• Calculated formula: C40.6668 H53.3336 N5 O4.1667 Rh
• Title of publication: Selective rearrangement of terminal epoxides into methylketones catalysed by a nucleophilic rhodium-NHC-pincer complex
• Authors of publication: Eva Jurgens; Barbara Wucher; Frank Rominger; Karl W. Tornroos; Doris Kunz
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 1897
• a: 34.6494 ± 0.0007 Å
• b: 34.6494 ± 0.0007 Å
• c: 16.6624 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 17324.5 ± 0.6 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.1427
• Residual factor for significantly intense reflections: 0.1148
• Weighted residual factors for significantly intense reflections: 0.2441
• Weighted residual factors for all reflections included in the refinement: 0.258
• Goodness-of-fit parameter for all reflections included in the refinement: 1.186
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No