Information card for entry 4119549

Structure parameters

• Formula: C38 H48 Br3 Cl3 Ir N9 Pd
• Calculated formula: C38 H48 Br3 Cl3 Ir N9 Pd
• SMILES: C(#N)C.[Ir]12345(Br)(=C6N(C=CN6c6cc7N8C(=[Pd](Br)(Br)=C9N(c7cc56)C=CN9CC)N(C=C8)CC)CC)[c]5([c]1([c]2([c]3([c]45C)C)C)C)C.ClC(Cl)Cl.N#CC.N#CC
• Title of publication: Heterobimetallic Carbene Complexes by a Single-Step Site-Selective Metalation of a Tricarbene Ligand
• Authors of publication: Ramananda Maity; Hannah Koppetz; Alexander Hepp; F. Ekkehardt Hahn
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 4966 - 4969
• a: 19.7295 ± 0.0004 Å
• b: 11.3958 ± 0.0002 Å
• c: 21.2743 ± 0.0004 Å
• α: 90°
• β: 107.549 ± 0.001°
• γ: 90°
• Cell volume: 4560.56 ± 0.15 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 7
• 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: 0.0479
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.061
• Weighted residual factors for all reflections included in the refinement: 0.0666
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No