Information card for entry 1553913

Structure parameters

• Formula: C24 H28 N O2 Rh
• Calculated formula: C24 H28 N O2 Rh
• SMILES: c1cccc2c3c(ccc(c3)C)[Rh]3456([c]7([c]3([c]4([c]5([c]67C)C)C)C)C)([n]12)OC(=O)C
• Title of publication: A versatile rhodium(iii) catalyst for direct acyloxylation of aryl and alkenyl C‒H bonds with carboxylic acids
• Authors of publication: Chen, Changjun; Pan, Yixiao; Zhao, Haoqiang; Xu, Xin; Xu, Jianbin; Zhang, Zongyao; Xi, Siqi; Xu, Lijin; Li, Huanrong
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2018
• Journal volume: 5
• Journal issue: 3
• Pages of publication: 415
• a: 8.581 ± 0.0017 Å
• b: 10.888 ± 0.002 Å
• c: 11.352 ± 0.002 Å
• α: 93.19 ± 0.03°
• β: 106.92 ± 0.03°
• γ: 90.49 ± 0.03°
• Cell volume: 1012.8 ± 0.4 ų
• Cell temperature: 194 ± 2 K
• Ambient diffraction temperature: 194 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0697
• Residual factor for significantly intense reflections: 0.0601
• Weighted residual factors for significantly intense reflections: 0.1666
• Weighted residual factors for all reflections included in the refinement: 0.1888
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.7201 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No