Information card for entry 4513904

Structure parameters

• Formula: C20 H24 I Ir N2
• Calculated formula: C20 H24 I Ir N2
• SMILES: C12N(C)C=CN1c1c(cccc1)[Ir]1345=2([c]2([c]1([c]3([c]4([c]52C)C)C)C)C)I
• 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: 13.683 ± 0.0013 Å
• b: 8.7527 ± 0.0008 Å
• c: 16.3494 ± 0.0014 Å
• α: 90°
• β: 102.176 ± 0.003°
• γ: 90°
• Cell volume: 1914 ± 0.3 ų
• Cell temperature: 109 ± 2 K
• Ambient diffraction temperature: 109 ± 2 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: 0.019
• Residual factor for significantly intense reflections: 0.0187
• Weighted residual factors for significantly intense reflections: 0.0471
• Weighted residual factors for all reflections included in the refinement: 0.0473
• Goodness-of-fit parameter for all reflections included in the refinement: 1.137
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No