Information card for entry 4071916

Structure parameters

• Formula: C41 H40 Cl2 I N4 Rh
• Calculated formula: C41 H40 Cl2 I N4 Rh
• SMILES: [Rh]1234(=C5N([C@@H]6C7c8ccccc8C(c8c7cccc8)[C@H]6N6c7ccccc7N(C=16)C)c1ccccc1N5C)[CH]1CC[CH]4=[CH]3CC[CH]2=1.[I-].ClCCl.[Rh]1234(=C5N([C@H]6C7c8ccccc8C(c8c7cccc8)[C@@H]6N6c7ccccc7N(C=16)C)c1ccccc1N5C)[CH]1CC[CH]4=[CH]3CC[CH]2=1.[I-].ClCCl
• Title of publication: New Constrained-Geometry C2-Symmetric Di-N-heterocyclic Carbene Ligands and Their Mono- and Dinuclear Rhodium(I) Complexes: Design, Synthesis, and Structural Analysis
• Authors of publication: Lowry, Roxy J.; Veige, Melanie K.; Clément, Olivier; Abboud, Khalil A.; Ghiviriga, Ion; Veige, Adam S.
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 20
• Pages of publication: 5184 - 5195
• a: 10.7075 ± 0.0011 Å
• b: 30.42 ± 0.003 Å
• c: 12.1504 ± 0.0012 Å
• α: 90°
• β: 112.696 ± 0.002°
• γ: 90°
• Cell volume: 3651.2 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.1158
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.0705
• Weighted residual factors for all reflections included in the refinement: 0.0824
• Goodness-of-fit parameter for all reflections included in the refinement: 0.853
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No