Information card for entry 4115678

Structure parameters

• Formula: C76 H66 Ir2 N2 P4 S2
• Calculated formula: C76 H66 Ir2 N2 P4 S2
• SMILES: c1(ccccc1)[P](c1ccccc1)(c1ccccc1)[Ir]12([P](c3ccccc3)(c3ccccc3)c3ccccc3)S[Ir]2([P](c2ccccc2)(c2ccccc2)c2ccccc2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)S1.N#CC.N#CC
• Title of publication: Heterolytic and Homolytic Activation of Dihydrogen at an Unusual Iridium (II) Sulfide
• Authors of publication: Rachel C. Linck; Robert J. Pafford; Thomas B. Rauchfuss
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2001
• Journal volume: 123
• Pages of publication: 8856 - 8857
• a: 22.6333 ± 0.0011 Å
• b: 13.1125 ± 0.0007 Å
• c: 24.0252 ± 0.0012 Å
• α: 90°
• β: 112.635 ± 0.001°
• γ: 90°
• Cell volume: 6581 ± 0.6 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0668
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0791
• Weighted residual factors for all reflections included in the refinement: 0.0869
• Goodness-of-fit parameter for all reflections included in the refinement: 0.977
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No