Information card for entry 4130432

Structure parameters

• Formula: C24 H16 N2 O2 Ru
• Calculated formula: C24 H16 N2 O2 Ru
• SMILES: [Ru]12([n]3c(c4c2cccc4)cccc3)([n]2ccccc2c2c1cccc2)(C#[O])C#[O]
• Title of publication: Meta-Selective CAr-H Nitration of Arenes through a Ru3(CO)12-Catalyzed Ortho-Metalation Strategy.
• Authors of publication: Fan, Zhoulong; Ni, Jiabin; Zhang, Ao
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 27
• Pages of publication: 8470 - 8475
• a: 14.3561 ± 0.001 Å
• b: 7.4881 ± 0.0006 Å
• c: 18.4363 ± 0.0012 Å
• α: 90°
• β: 109.055 ± 0.002°
• γ: 90°
• Cell volume: 1873.3 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• 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: 0.0514
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0945
• Weighted residual factors for all reflections included in the refinement: 0.1277
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No