Information card for entry 4088302

Structure parameters

• Formula: C17 H20 Cl7 N4 Rh
• Calculated formula: C17 H20 Cl7 N4 Rh
• SMILES: [Rh]123(Cl)(=C4N(Cn5cnc(Cl)c5Cl)C(Cl)=C(Cl)N4C)[CH]4CC[CH]1=[CH]2CC[CH]3=4.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: 11.0614 ± 0.0002 Å
• b: 16.4011 ± 0.0003 Å
• c: 13.7065 ± 0.0003 Å
• α: 90°
• β: 113.446 ± 0.001°
• γ: 90°
• Cell volume: 2281.31 ± 0.08 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.0279
• Residual factor for significantly intense reflections: 0.0245
• Weighted residual factors for significantly intense reflections: 0.0587
• Weighted residual factors for all reflections included in the refinement: 0.0605
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No