Information card for entry 4132466

Structure parameters

• Formula: C28 H26 Fe O3
• Calculated formula: C28 H26 Fe O3
• SMILES: [Fe]12345678([cH]9[cH]8[cH]7[cH]6[c]29C(=O)c2c(c6ccccc6cc2)/C=C/C(=O)OC(C)(C)C)[cH]2[cH]3[cH]1[cH]4[cH]52
• Title of publication: Modular ipso/ ortho Difunctionalization of Aryl Bromides via Palladium/Norbornene Cooperative Catalysis.
• Authors of publication: Dong, Zhe; Lu, Gang; Wang, Jianchun; Liu, Peng; Dong, Guangbin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 27
• Pages of publication: 8551 - 8562
• a: 10.8154 ± 0.0005 Å
• b: 18.7822 ± 0.001 Å
• c: 11.4495 ± 0.0006 Å
• α: 90°
• β: 109.742 ± 0.001°
• γ: 90°
• Cell volume: 2189.11 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0481
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0737
• Weighted residual factors for all reflections included in the refinement: 0.0788
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No