Information card for entry 4123255

Structure parameters

• Formula: C21 H19 Cl3 N3 O2 Rh
• Calculated formula: C21 H19 Cl3 N3 O2 Rh
• SMILES: c1ccc(c2c3c4c(ccc3)N(C(=O)[Rh]4(C#[O])(Cl)([n]12)[n]1ccccc1)C)C.C(Cl)Cl
• Title of publication: Rh-Catalyzed Decarbonylative Coupling with Alkynes via C-C Activation of Isatins.
• Authors of publication: Zeng, Rong; Dong, Guangbin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 4
• Pages of publication: 1408 - 1411
• a: 8.115 ± 0.002 Å
• b: 10.156 ± 0.003 Å
• c: 13.49 ± 0.004 Å
• α: 93.432 ± 0.003°
• β: 98.034 ± 0.004°
• γ: 102.618 ± 0.005°
• Cell volume: 1069.6 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0353
• Residual factor for significantly intense reflections: 0.0297
• Weighted residual factors for significantly intense reflections: 0.0683
• Weighted residual factors for all reflections included in the refinement: 0.0709
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No