Information card for entry 4348742

Structure parameters

• Formula: C40 H38 Cl Ir N2 O3 P2
• Calculated formula: C40 H38 Cl Ir N2 O3 P2
• SMILES: [Ir]12([P](c3c(C1=O)cccc3)(c1ccccc1)c1ccccc1)([P](c1c(C2=O)cccc1)(c1ccccc1)c1ccccc1)(Cl)[NH2]NC.OC
• 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: 10.8051 ± 0.0011 Å
• b: 21.6788 ± 0.0008 Å
• c: 15.6334 ± 0.0017 Å
• α: 90°
• β: 94.811 ± 0.003°
• γ: 90°
• Cell volume: 3649.1 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0363
• Residual factor for significantly intense reflections: 0.0233
• Weighted residual factors for significantly intense reflections: 0.0394
• Weighted residual factors for all reflections included in the refinement: 0.0424
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No