Information card for entry 4108333

Structure parameters

• Common name: jonll27
• Formula: C29 H29 Cl N O4 Rh
• Calculated formula: C29 H29 Cl N O4 Rh
• SMILES: [Rh]12345(Cl)([n]6c7c8c(C(=C1C(=O)OC)C(=O)OC)cccc8ccc7ccc6)[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: 13.7783 ± 0.0012 Å
• b: 19.5301 ± 0.0017 Å
• c: 9.3512 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2516.3 ± 0.4 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0354
• Residual factor for significantly intense reflections: 0.0275
• Weighted residual factors for significantly intense reflections: 0.0573
• Weighted residual factors for all reflections included in the refinement: 0.0604
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No