Information card for entry 4070566

Structure parameters

• Formula: C56 H49 Ir N4 O2
• Calculated formula: C56 H45 Ir N4 O2
• SMILES: [Ir]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.O.O
• Title of publication: Base-Promoted Selective Activation of Benzylic Carbon−Hydrogen Bonds of Toluenes by Iridium(III) Porphyrin
• Authors of publication: Cheung, Chi Wai; Chan, Kin Shing
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 13
• Pages of publication: 3043
• a: 13.87 ± 0.003 Å
• b: 22.02 ± 0.004 Å
• c: 15.361 ± 0.003 Å
• α: 90°
• β: 95.34 ± 0.03°
• γ: 90°
• Cell volume: 4671.2 ± 1.6 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: 0.0945
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.1372
• Weighted residual factors for all reflections included in the refinement: 0.1569
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No