Information card for entry 4108332

Structure parameters

• Common name: jonll49
• Formula: C28 H31 Cl3 Ir N O4
• Calculated formula: C28 H31 Cl3 Ir N O4
• SMILES: [Ir]12345(Cl)([n]6c(c7c(C(=C1C(=O)OC)C(=O)OC)cccc7)cccc6)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C.C(Cl)Cl
• Title of publication: An Efficient Low-Temperature Route to Polycyclic Isoquinoline Salt Synthesis via C-H Activation with [Cp*MCl2]2 (M = Rh, Ir)
• Authors of publication: Ling Li; William W. Brennessel; William D. Jones
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 12414 - 12419
• a: 10.305 ± 0.002 Å
• b: 10.319 ± 0.002 Å
• c: 13.966 ± 0.003 Å
• α: 92.449 ± 0.002°
• β: 105.184 ± 0.002°
• γ: 95.122 ± 0.002°
• Cell volume: 1424.2 ± 0.5 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0237
• Residual factor for significantly intense reflections: 0.021
• Weighted residual factors for significantly intense reflections: 0.0453
• Weighted residual factors for all reflections included in the refinement: 0.0463
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No