Information card for entry 4513906

Structure parameters

• Formula: C26 H30 I N2 O4 Rh
• Calculated formula: C26 H30 I N2 O4 Rh
• SMILES: CN1C2N(C=C1)c1ccccc1C(=C(C(=O)OC)[Rh]1345=2([c]2([c]1([c]3([c]4([c]52C)C)C)C)C)I)C(=O)OC
• Title of publication: Unraveling the Competition of Two C‒H and Two M‒C Bonds in Guiding the Mechanism of Rhodium(III)-Catalyzed C‒H Activation‒Annulation
• Authors of publication: Thenarukandiyil, Ranjeesh; Gupta, Suraj K.; Choudhury, Joyanta
• Journal of publication: ACS Catalysis
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 8
• Pages of publication: 5132
• a: 10.6334 ± 0.0006 Å
• b: 17.2916 ± 0.001 Å
• c: 14.4816 ± 0.0008 Å
• α: 90°
• β: 101.307 ± 0.004°
• γ: 90°
• Cell volume: 2611 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1113
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.0773
• Weighted residual factors for all reflections included in the refinement: 0.0937
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No