Information card for entry 4135362

Structure parameters

• Formula: C45 H51 Cl2 N3 O8 Rh2
• Calculated formula: C45 H51 Cl2 N3 O8 Rh2
• SMILES: [Rh]1234([Rh]56([O]=C(O1)C(C)(C)Cc1cccc(c1)CC(C)(C)C(=[O]2)O5)[O]=C(O3)C(C)(C)Cc1cccc(c1)CC(C)(C)C(=[O]4)O6)=Nc1ccccc1c1ccccc1.ClCCl.N#N
• Title of publication: <i>In Crystallo</i> Snapshots of Rh₂-Catalyzed C-H Amination.
• Authors of publication: Das, Anuvab; Wang, Chen-Hao; Van Trieste, 3rd, Gerard P; Sun, Cheng-Jun; Chen, Yu-Sheng; Reibenspies, Joseph H.; Powers, David C.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• Journal volume: 142
• Journal issue: 47
• Pages of publication: 19862 - 19867
• a: 10.9316 ± 0.0008 Å
• b: 12.9312 ± 0.0009 Å
• c: 32.433 ± 0.002 Å
• α: 90°
• β: 99.31 ± 0.001°
• γ: 90°
• Cell volume: 4524.3 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0508
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.1101
• Weighted residual factors for all reflections included in the refinement: 0.1156
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.41328 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No