Information card for entry 4328566

Structure parameters

• Formula: C32 H52 Ir4
• Calculated formula: C32 H52 Ir4
• SMILES: [CH]12=[CH]3[Ir]456782([H][Ir]29%10%11%124([CH]4=[CH]2CC[CH]9=[CH]%10CC4)[H][Ir]249%107%11([CH]7=[CH]2CC[CH]4=[CH]9CC7)[H][Ir]2478%12%10([H]6)[CH]6=[CH]2CC[CH]4=[CH]7CC6)[CH](CC3)=[CH]5CC1
• Title of publication: Synthesis and Characterization of [Ir(1,5-Cyclooctadiene)(μ-H)]4: A Tetrametallic Ir4H4- Core, Coordinatively Unsaturated Cluster
• Authors of publication: Kuang-Hway Yih; Isil K. Hamdemir; Joseph E. Mondloch; Ercan Bayram; Saim Özkar; Relja Vasić; Anatoly I. Frenkel; Oren P. Anderson; Richard G. Finke
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 3186 - 3193
• a: 12.5628 ± 0.0003 Å
• b: 18.4647 ± 0.0005 Å
• c: 12.3963 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2875.55 ± 0.12 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0183
• Residual factor for significantly intense reflections: 0.0151
• Weighted residual factors for significantly intense reflections: 0.0312
• Weighted residual factors for all reflections included in the refinement: 0.0319
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No