Information card for entry 4034257

Structure parameters

• Formula: C21 H18
• Calculated formula: C21 H18
• SMILES: c12c(c3c(c4c1cc(cc4)C)ccc(c3)C)ccc(c2)C
• Title of publication: Aerobic and Ligand-Free Manganese-Catalyzed Homocoupling of Arenes or Aryl Halides via in Situ Formation of Aryllithiums.
• Authors of publication: Liu, Yujia; Bergès, Julien; Zaid, Yassir; Chahdi, Fouad Ouazzani; Van Der Lee, Arie; Harakat, Dominique; Clot, Eric; Jaroschik, Florian; Taillefer, Marc
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 7
• Pages of publication: 4413 - 4420
• a: 7.7369 ± 0.0007 Å
• b: 18.281 ± 0.002 Å
• c: 10.785 ± 0.0011 Å
• α: 90°
• β: 106.322 ± 0.011°
• γ: 90°
• Cell volume: 1463.9 ± 0.3 ų
• Cell temperature: 175 K
• Ambient diffraction temperature: 175 K
• Number of distinct elements: 2
• 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: 0.1969
• Residual factor for significantly intense reflections: 0.1258
• Weighted residual factors for all reflections: 0.1285
• Weighted residual factors for significantly intense reflections: 0.1028
• Weighted residual factors for all reflections included in the refinement: 0.1028
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No