Information card for entry 4088303

Structure parameters

• Formula: C24 H23 Br Cl4 F N4 Rh
• Calculated formula: C24 H23 Br Cl4 F N4 Rh
• SMILES: [Rh]12345(Br)(=C6NC(=C(N6CN6C=1N(C(=C6Cl)Cl)Cc1c(cccc1)F)Cl)Cl)[c]1(C)[c]2(C)[c]3([c]4(C)[c]51C)C
• 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: 15.766 ± 0.006 Å
• b: 14.858 ± 0.006 Å
• c: 12.496 ± 0.005 Å
• α: 90°
• β: 112.723 ± 0.006°
• γ: 90°
• Cell volume: 2700 ± 1.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0697
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.1035
• Weighted residual factors for all reflections included in the refinement: 0.1168
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No