Information card for entry 4348741

Structure parameters

• Formula: C43 H38 Cl10 Ir N O2 P2
• Calculated formula: C42 H37 Cl7 Ir N O2 P2
• SMILES: [IrH]12([P](c3c(C2=O)cccc3)(c2ccccc2)c2ccccc2)([P](c2c(C(=[O]1)N(C)C)cccc2)(c1ccccc1)c1ccccc1)Cl.ClC(Cl)Cl.ClC(Cl)Cl
• Title of publication: Irida-β-ketoimines Derived from Hydrazines To Afford Metallapyrazoles or N-N Bond Cleavage: A Missing Metallacycle Disclosed by a Theoretical and Experimental Study.
• Authors of publication: Zumeta, Itziar; Mendicute-Fierro, Claudio; Bustos, Itxaso; Huertos, Miguel A.; Rodríguez-Diéguez, Antonio; Seco, José M; San Sebastian, Eider; Garralda, María A
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 20
• Pages of publication: 10284 - 10293
• a: 39.188 ± 0.003 Å
• b: 39.188 ± 0.003 Å
• c: 12.8242 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 19694 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.0448
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0786
• Weighted residual factors for all reflections included in the refinement: 0.082
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No