Information card for entry 4348743

Structure parameters

• Formula: C44 H35 Cl Ir N3 O P2
• Calculated formula: C44 H35 Cl Ir N3 O P2
• SMILES: [IrH]1([P](c2ccccc2)(c2ccccc2C1=O)c1ccccc1)([P](c1ccccc1)(c1ccccc1C#N)c1ccccc1)(Cl)[NH]=Nc1ccccc1
• 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: 21.5351 ± 0.0009 Å
• b: 10.0219 ± 0.0014 Å
• c: 19.4773 ± 0.0018 Å
• α: 90°
• β: 116.886 ± 0.005°
• γ: 90°
• Cell volume: 3749.3 ± 0.7 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0547
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0685
• Weighted residual factors for all reflections included in the refinement: 0.0737
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No