Information card for entry 7116425

Structure parameters

• Chemical name: Compound3b
• Formula: C109 H134 N15 O7 Rh3
• Calculated formula: C109 H134 N15 O7 Rh3
• 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: 21.7612 ± 0.0005 Å
• b: 21.6015 ± 0.0005 Å
• c: 23.3468 ± 0.0005 Å
• α: 90°
• β: 90.011 ± 0.0007°
• γ: 90°
• Cell volume: 10974.7 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0762
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.1335
• Weighted residual factors for all reflections included in the refinement: 0.146
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No