Information card for entry 4077542

Structure parameters

• Chemical name: bis(η^2^-ethene)(1,1,1,5,5,5-hexafluoro-2,4-pentanedionato)rhodium(I)
• Formula: C9 H9 F6 O2 Rh
• Calculated formula: C9 H9 F6 O2 Rh
• SMILES: [CH2]1[Rh]23(OC(=CC(=[O]3)C(F)(F)F)C(F)(F)F)([CH2]=1)[CH2]=[CH2]2
• Title of publication: X-ray Structures and DFT Calculations on Rhodium−Olefin Complexes: Comments on the103Rh NMR Shift−Stability Correlation
• Authors of publication: Bühl, Michael; Håkansson, Mikael; Mahmoudkhani, Amir H.; Öhrström, Lars
• Journal of publication: Organometallics
• Year of publication: 2000
• Journal volume: 19
• Journal issue: 26
• Pages of publication: 5589
• a: 16.9179 ± 0.0003 Å
• b: 8.2015 ± 0.00001 Å
• c: 8.5513 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1186.51 ± 0.03 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 5
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0704
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.0773
• Weighted residual factors for all reflections included in the refinement: 0.0882
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No