Information card for entry 4088304

Structure parameters

• Formula: C27 H30 B Br Cl6 F5 N4 Rh
• Calculated formula: C27 H30 B Br Cl6 F5 N4 Rh
• SMILES: [Rh]12345(Br)(=C6N(C(=C(Cl)N6CN6C=1N(C(=C6Cl)Cl)Cc1c(cccc1)F)Cl)CC)[c]1(C)[c]2([c]3(C)[c]4([c]51C)C)C.C(Cl)Cl.[B](F)(F)(F)[F-]
• Title of publication: Preparation of Rhodium(III) Di-NHC Chelate Complexes Featuring Two Different NHC Donors via a Mild NaOAc-Assisted C‒H Activation
• Authors of publication: Aznarez, Francisco; Sanz Miguel, Pablo J.; Tan, Tristan T. Y.; Hahn, F. Ekkehardt
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 3
• Pages of publication: 410
• a: 11.379 ± 0.003 Å
• b: 11.578 ± 0.003 Å
• c: 14.258 ± 0.004 Å
• α: 103.404 ± 0.004°
• β: 109.985 ± 0.004°
• γ: 91.438 ± 0.004°
• Cell volume: 1706 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.052
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.1047
• Weighted residual factors for all reflections included in the refinement: 0.1116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No