Information card for entry 4088300

Structure parameters

• Formula: C18 H21 Cl6 N4 Rh
• Calculated formula: C18 H21 Cl6 N4 Rh
• SMILES: [Rh]1234(=C5N(Cn6cnc(c6Cl)Cl)C(=C(N5C)Cl)Cl)([c]5([c]1(C)[c]2([c]3(C)[c]45C)C)C)(Cl)Cl
• 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: 17.211 ± 0.002 Å
• b: 12.9088 ± 0.0015 Å
• c: 20.443 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4541.9 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0482
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0849
• Weighted residual factors for all reflections included in the refinement: 0.0928
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No