Information card for entry 4067387

Structure parameters

• Formula: C55 H42 F N4 Rh
• Calculated formula: C55 H42 F N4 Rh
• SMILES: [Rh]123(Cc4ccc(F)cc4)n4c5=C(c6ccc(=C(c7ccc(C(=c8ccc(C(=c4cc5)c4ccc(cc4)C)[n]18)c1ccc(cc1)C)n27)c1ccc(cc1)C)[n]36)c1ccc(cc1)C
• 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: 13.8745 ± 0.0019 Å
• b: 22.056 ± 0.003 Å
• c: 15.471 ± 0.002 Å
• α: 90°
• β: 96.123 ± 0.003°
• γ: 90°
• Cell volume: 4707.4 ± 1.1 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: 0.0468
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.0823
• Weighted residual factors for all reflections included in the refinement: 0.0891
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No