Information card for entry 4035803

Structure parameters

• Formula: C27 H31 Cl N O2 Rh
• Calculated formula: C27 H31 Cl N O2 Rh
• SMILES: [Rh]12345([N](=C(c6c1cccc6)c1ccccc1)CC(=O)OCC)([c]1([c]2([c]3([c]4([c]51C)C)C)C)C)Cl
• Title of publication: Rhodium(III)-Catalyzed Redox-Neutral Synthesis of Isoquinolinium Salts via C-H Activation of Imines.
• Authors of publication: Tian, Miaomiao; Zheng, Guangfan; Fan, Xuesen; Li, Xingwei
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 12
• Pages of publication: 6477 - 6488
• a: 8.7173 ± 0.0004 Å
• b: 10.9529 ± 0.0005 Å
• c: 25.4242 ± 0.001 Å
• α: 90°
• β: 94.556 ± 0.004°
• γ: 90°
• Cell volume: 2419.82 ± 0.18 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0359
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0668
• Weighted residual factors for all reflections included in the refinement: 0.0689
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No