Information card for entry 4105116

Structure parameters

• Formula: C15 H25 Cl2 F6 Ir N3 P
• Calculated formula: C15 H25 Cl2 F6 Ir N3 P
• SMILES: [Ir]1234(Cl)(=C5[N+](=CN(N5C)C)C)(Cl)[c]5([c]1([c]2([c]3([c]45C)C)C)C)C.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Well-Defined Ir/Pd Complexes with a Triazolyl-diylidene Bridge as Catalysts for Multiple Tandem Reactions
• Authors of publication: Alessandro Zanardi; José A. Mata; Eduardo Peris
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 14531 - 14537
• a: 9.1008 ± 0.001 Å
• b: 8.805 ± 0.001 Å
• c: 14.0629 ± 0.0015 Å
• α: 90°
• β: 105.996 ± 0.002°
• γ: 90°
• Cell volume: 1083.3 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0573
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.0978
• Weighted residual factors for all reflections included in the refinement: 0.1043
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No