Information card for entry 4070568

Structure parameters

• Formula: C59 H51 Ir N4
• Calculated formula: C59 H51 Ir N4
• 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(C)(C)C
• 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: 12.755 ± 0.003 Å
• b: 22.544 ± 0.006 Å
• c: 16.701 ± 0.004 Å
• α: 90°
• β: 100.692 ± 0.006°
• γ: 90°
• Cell volume: 4719 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0658
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.1022
• Weighted residual factors for all reflections included in the refinement: 0.1198
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No