Information card for entry 4108330

Structure parameters

• Common name: jonll03
• Formula: C24 H29 Cl Ir N O4
• Calculated formula: C24 H29 Cl Ir N O4
• SMILES: [Ir]12345(Cl)([N](=Cc6c(C(=C1C(=O)OC)C(=O)OC)cccc6)C)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C
• 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: 10.0687 ± 0.0014 Å
• b: 16.002 ± 0.002 Å
• c: 14.879 ± 0.002 Å
• α: 90°
• β: 104.076 ± 0.002°
• γ: 90°
• Cell volume: 2325.3 ± 0.5 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0224
• Residual factor for significantly intense reflections: 0.0179
• Weighted residual factors for significantly intense reflections: 0.042
• Weighted residual factors for all reflections included in the refinement: 0.0433
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No