Information card for entry 4067835

Structure parameters

• Formula: C55 H41 N4 O5 Rh
• Calculated formula: C55 H41 N4 O5 Rh
• SMILES: [Rh]123(n4c5=C(c6[n]3c(=C(c3n2c(C(=c2[n]1c(C(=c4cc5)c1ccc(cc1)OC)cc2)c1ccc(cc1)OC)cc3)c1ccc(cc1)OC)cc6)c1ccc(cc1)OC)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: 17.29 ± 0.005 Å
• b: 9.934 ± 0.003 Å
• c: 25.343 ± 0.008 Å
• α: 90°
• β: 97.758 ± 0.005°
• γ: 90°
• Cell volume: 4313 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1371
• Residual factor for significantly intense reflections: 0.0774
• Weighted residual factors for significantly intense reflections: 0.1952
• Weighted residual factors for all reflections included in the refinement: 0.2375
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No