Information card for entry 4067839

Structure parameters

• Formula: C56 H49 N4 O2 Rh
• Calculated formula: C56 H49 N4 O2 Rh
• SMILES: [Rh]123(n4c5=C(c6[n]3c(=C(c3n2c(C(=c2[n]1c(C(=c4cc5)c1ccc(cc1)C)cc2)c1ccc(cc1)C)cc3)c1ccc(cc1)C)cc6)c1ccc(cc1)C)C(=O)C(C)CCCC(=O)C
• 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: 13.8403 ± 0.0015 Å
• b: 24.524 ± 0.003 Å
• c: 15.62 ± 0.0017 Å
• α: 90°
• β: 95.666 ± 0.002°
• γ: 90°
• Cell volume: 5275.8 ± 1 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0983
• Residual factor for significantly intense reflections: 0.0731
• Weighted residual factors for significantly intense reflections: 0.1911
• Weighted residual factors for all reflections included in the refinement: 0.2057
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No