Information card for entry 4348740

Structure parameters

• Formula: C39 H31 Cl4 Ir N2 P2
• Calculated formula: C38 H30 Cl Ir N2 P2
• SMILES: [IrH]123(Cl)[P](c4ccccc4)(c4ccccc4)c4ccccc4C2=NNC=3c2ccccc2[P]1(c1ccccc1)c1ccccc1
• 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: 11.4662 ± 0.0007 Å
• b: 11.9726 ± 0.0009 Å
• c: 12.7065 ± 0.0012 Å
• α: 96.465 ± 0.002°
• β: 94.107 ± 0.002°
• γ: 106.092 ± 0.002°
• Cell volume: 1655.7 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0324
• Residual factor for significantly intense reflections: 0.0294
• Weighted residual factors for significantly intense reflections: 0.0658
• Weighted residual factors for all reflections included in the refinement: 0.0673
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No