Information card for entry 4121516

Structure parameters

• Formula: C36 H36 F6 I N2 O6 Rh S2
• Calculated formula: C36 H36 F6 I N2 O6 Rh S2
• SMILES: [Rh]123456([n]7ccccc7c7ccccc7C6=C(OC(=[O]1)c1ccccc1I)C(C)(C)C)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C.S(=O)(=O)(N=S([O-])(=O)C(F)(F)F)C(F)(F)F
• Title of publication: Rh(III)- and Ir(III)-Catalyzed C-H Alkynylation of Arenes under Chelation Assistance.
• Authors of publication: Xie, Fang; Qi, Zisong; Yu, Songjie; Li, Xingwei
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 12
• Pages of publication: 4780 - 4787
• a: 9.2666 ± 0.0003 Å
• b: 14.3505 ± 0.0005 Å
• c: 14.8731 ± 0.0005 Å
• α: 82.2 ± 0.002°
• β: 88.838 ± 0.002°
• γ: 87.538 ± 0.002°
• Cell volume: 1957.51 ± 0.11 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0295
• Residual factor for significantly intense reflections: 0.0255
• Weighted residual factors for significantly intense reflections: 0.0597
• Weighted residual factors for all reflections included in the refinement: 0.0627
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No