Information card for entry 4067836

Structure parameters

• Formula: C55 H29 F12 N4 O Rh
• Calculated formula: C55 H29 F12 N4 O Rh
• SMILES: [Rh]123(n4c5=C(c6[n]3c(=C(c3n2c(C(=c2[n]1c(C(=c4cc5)c1ccc(cc1)C(F)(F)F)cc2)c1ccc(cc1)C(F)(F)F)cc3)c1ccc(cc1)C(F)(F)F)cc6)c1ccc(cc1)C(F)(F)F)C(=O)c1ccccc1
• Title of publication: Mild and Selective C(CO)‒C(α) Bond Cleavage of Ketones by Rhodium(III) Porphyrins: Scope and Mechanism
• Authors of publication: Fung, Hong Sang; Li, Bao Zhu; Chan, Kin Shing
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 2
• Pages of publication: 570
• a: 12.1714 ± 0.0007 Å
• b: 14.5554 ± 0.0009 Å
• c: 15.0768 ± 0.001 Å
• α: 91.655 ± 0.001°
• β: 112.071 ± 0.001°
• γ: 108.896 ± 0.001°
• Cell volume: 2307.1 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0579
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.1249
• Weighted residual factors for all reflections included in the refinement: 0.1367
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No