Information card for entry 4107022

Structure parameters

• Formula: C23 H23 Cl N5 O5 Ru2
• Calculated formula: C23 H23 Cl N5 O5 Ru2
• SMILES: [Ru]1234([Ru](Oc5[n]1cccc5)(Oc1[n]2cccc1)(Oc1[n]3cccc1)(Oc1[n]4cccc1)[O]=CN(C)C)Cl
• Title of publication: A Diruthenium Catalyst for Selective, Intramolecular Allylic C-H Amination: Reaction Development and Mechanistic Insight Gained through Experiment and Theory
• Authors of publication: Mark Edwin Harvey; Djamaladdin G. Musaev; J. Du Bois
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 17207 - 17216
• a: 32.1203 ± 0.001 Å
• b: 10.609 ± 0.0003 Å
• c: 14.8811 ± 0.0005 Å
• α: 90°
• β: 107.915 ± 0.003°
• γ: 90°
• Cell volume: 4825.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0397
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.0768
• Weighted residual factors for all reflections included in the refinement: 0.0826
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No