Information card for entry 1529423

Structure parameters

• Formula: C42 H33 Cl2 Ir N2 O5
• Calculated formula: C42 H33 Cl2 Ir N2 O5
• SMILES: [Ir]123456(n7c(=O)c8ccc(N(=O)=O)cc8c(c8ccccc8)c7c7ccccc17)([CH]1C(=O)c7ccccc7C(=O)[CH]2=1)[c]1([c]6([c]5([c]4([c]31C)C)C)C)C.ClCCl
• Title of publication: Ir(III)-Catalyzed Oxidative Coupling of NH Isoquinolones with Benzoquinone.
• Authors of publication: Zhou, Tao; Li, Liubo; Li, Bin; Song, Haibin; Wang, Baiquan
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 17
• Pages of publication: 4204 - 4207
• a: 18.021 ± 0.004 Å
• b: 10.891 ± 0.002 Å
• c: 18.559 ± 0.004 Å
• α: 90°
• β: 103.69 ± 0.03°
• γ: 90°
• Cell volume: 3539 ± 1.4 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 6
• 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: 0.0409
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0922
• Weighted residual factors for all reflections included in the refinement: 0.0964
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No