Information card for entry 4088889

Structure parameters

• Formula: C22 H26 I N2 Rh
• Calculated formula: C22 H26 I N2 Rh
• SMILES: CN1C2N(C=C1)C=C(c1ccccc1)[Rh]1345=2([c]2([c]1([c]3([c]4([c]52C)C)C)C)C)I
• Title of publication: Rhodium(III)-Catalyzed Nonaromatic sp2 C‒H Activation/Annulation Using NHC as a Directing and Functionalizable Group
• Authors of publication: Thenarukandiyil, Ranjeesh; Thrikkykkal, Hridya; Choudhury, Joyanta
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 17
• Pages of publication: 3007
• a: 11.6558 ± 0.0008 Å
• b: 10.0459 ± 0.0008 Å
• c: 17.6443 ± 0.0014 Å
• α: 90°
• β: 91.671 ± 0.003°
• γ: 90°
• Cell volume: 2065.1 ± 0.3 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 5
• 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: 0.0475
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0955
• Weighted residual factors for all reflections included in the refinement: 0.1121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.171
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No