Information card for entry 4067386

Structure parameters

• Formula: C59 H54 N4 O1.5 Rh
• Calculated formula: C59 H51 N4 O1.5 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)Cc1ccc(cc1)C(C)(C)C.O.O
• Title of publication: Selective Activation of Benzylic Carbon−Hydrogen Bonds of Toluenes with Rhodium(III) Porphyrin Methyl: Scope and Mechanism
• Authors of publication: Choi, Kwong Shing; Chiu, Peng Fai; Chan, Kin Shing
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 3
• Pages of publication: 624
• a: 14.525 ± 0.018 Å
• b: 20.97 ± 0.03 Å
• c: 16.08 ± 0.02 Å
• α: 90°
• β: 94.61 ± 0.03°
• γ: 90°
• Cell volume: 4882 ± 11 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: 0.0895
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.1474
• Weighted residual factors for all reflections included in the refinement: 0.1641
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No