Information card for entry 1513435

Structure parameters

• Formula: C37 H33 F3 N O4 Rh S
• Calculated formula: C37 H32 F3 N O4 Rh S
• SMILES: c1(ccccc1)C(=C\c1ccccc1)/C(=O)c1cccc2[Rh]3456(OS(=O)(=O)C(F)(F)F)([n]7c(c12)cccc7)[c]1([c]3([c]4([c]5([c]61C)C)C)C)C
• Title of publication: Mild Synthesis of Chalcones via Rhodium(III)-Catalyzed C-C Coupling of Arenes and Cyclopropenones.
• Authors of publication: Yu, Songjie; Li, Xingwei
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 4
• Pages of publication: 1220 - 1223
• a: 11.015 ± 0.008 Å
• b: 12.485 ± 0.01 Å
• c: 13.435 ± 0.01 Å
• α: 102.315 ± 0.01°
• β: 110.462 ± 0.008°
• γ: 93.671 ± 0.009°
• Cell volume: 1672 ± 2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1648
• Residual factor for significantly intense reflections: 0.0957
• Weighted residual factors for significantly intense reflections: 0.1815
• Weighted residual factors for all reflections included in the refinement: 0.1974
• Goodness-of-fit parameter for all reflections included in the refinement: 1.131
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No