Information card for entry 4084325

Structure parameters

• Formula: C25 H47 Cl2 F6 Ir N O3 P3 Re
• Calculated formula: C25 H47 Cl2 F6 Ir N O3 P3 Re
• SMILES: [Ir]1234([Re](O2)(=O)(=O)C4)[P](Cc2[n]3c(ccc2)C[P]1(C(C)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C.ClCCl.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: C‒H Activation of Methyltrioxorhenium by Pincer Iridium Hydride To Give Agile Ir‒Re Bimetallic Compounds
• Authors of publication: Pichaandi, Kothanda Rama; Fanwick, Phillip E.; Abu-Omar, Mahdi M.
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 19
• Pages of publication: 5089
• a: 8.3024 ± 0.0002 Å
• b: 12.4098 ± 0.0004 Å
• c: 18.0083 ± 0.0005 Å
• α: 73.743 ± 0.001°
• β: 79.439 ± 0.001°
• γ: 87.865 ± 0.002°
• Cell volume: 1750.86 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0606
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.0949
• Weighted residual factors for all reflections included in the refinement: 0.1009
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No