Information card for entry 4063964

Structure parameters

• Formula: C33 H21 N O4
• Calculated formula: C33 H21 N O4
• SMILES: c12c(C(=C(C2=Nc2cccc3ccccc23)C(=O)OC)C(=O)OC)cc2ccc3cccc4ccc1c2c34
• Title of publication: Alkyne Insertion Induced Regiospecific C−H Activation with [Cp*MCl2]2(M = Ir, Rh)
• Authors of publication: Han, Ying-Feng; Li, Hao; Hu, Ping; Jin, Guo-Xin
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 4
• Pages of publication: 905
• a: 9.528 ± 0.003 Å
• b: 10.799 ± 0.004 Å
• c: 12.613 ± 0.004 Å
• α: 70.947 ± 0.004°
• β: 89.214 ± 0.004°
• γ: 76.328 ± 0.004°
• Cell volume: 1189.1 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0721
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.1088
• Weighted residual factors for all reflections included in the refinement: 0.1197
• Goodness-of-fit parameter for all reflections included in the refinement: 0.91
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No