Information card for entry 4067841

Structure parameters

• Formula: C56 H43 N4 O Rh
• Calculated formula: C56 H43 N4 O Rh
• SMILES: [Rh]123([n]4c5=C(c6n3c(C(=c3[n]2c(C(=c2n1c(=C(c4cc5)c1ccc(cc1)C)cc2)c1ccc(cc1)C)cc3)c1ccc(cc1)C)cc6)c1ccc(cc1)C)CC(=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: 12.713 ± 0.002 Å
• b: 13.353 ± 0.002 Å
• c: 15.503 ± 0.003 Å
• α: 83.385 ± 0.003°
• β: 71.674 ± 0.003°
• γ: 83.365 ± 0.003°
• Cell volume: 2472.8 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1681
• Residual factor for significantly intense reflections: 0.0819
• Weighted residual factors for significantly intense reflections: 0.2312
• Weighted residual factors for all reflections included in the refinement: 0.2906
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No