Information card for entry 4073661

Structure parameters

• Formula: C28 H26 Ir N6 O3 P S
• Calculated formula: C28 H26 Ir N6 O3 P S
• SMILES: [IrH2]12([P](c3ccccc3)(c3ccccc3)c3ccccc3)[n]3cccn3C(S(=O)(=O)[O-])(n3[n]1ccc3)n1[n]2ccc1
• Title of publication: Tris(pyrazolyl)methane Sulfonate Complexes of Iridium: Catalytic Hydrogenation of 3,3-Dimethyl-1-butene
• Authors of publication: Nagaraja, C. M.; Nethaji, Munirathinam; Jagirdar, Balaji R.
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 25
• Pages of publication: 6307
• a: 8.97 ± 0.01 Å
• b: 13.109 ± 0.015 Å
• c: 13.788 ± 0.015 Å
• α: 108.367 ± 0.015°
• β: 97.054 ± 0.016°
• γ: 109.366 ± 0.015°
• Cell volume: 1404 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0422
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0819
• Weighted residual factors for all reflections included in the refinement: 0.0855
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No