Information card for entry 7116034

Structure parameters

• Formula: C20 H24 I N2 Rh
• Calculated formula: C20 H24 I N2 Rh
• SMILES: C12N(C=CN1C)c1c(cccc1)[Rh]1345=2([c]2([c]1([c]3([c]4([c]52C)C)C)C)C)I
• Title of publication: Exploring a unique reactivity of N-heterocyclic carbenes (NHC) in rhodium(III)-catalyzed intermolecular C-H activation/annulation
• Authors of publication: Debasish Ghorai; Joyanta Choudhury
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 15159
• a: 14.1979 ± 0.001 Å
• b: 8.3992 ± 0.0005 Å
• c: 16.4769 ± 0.0013 Å
• α: 90°
• β: 102.84 ± 0.003°
• γ: 90°
• Cell volume: 1915.8 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1244
• Residual factor for significantly intense reflections: 0.1211
• Weighted residual factors for significantly intense reflections: 0.4282
• Weighted residual factors for all reflections included in the refinement: 0.437
• Goodness-of-fit parameter for all reflections included in the refinement: 2.309
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No