Information card for entry 4084326

Structure parameters

• Formula: C30 H57 Cl2 F6 Ir N2 O3 P3 Re
• Calculated formula: C30 H57 Cl2 F6 Ir N2 O3 P3 Re
• SMILES: [Ir]12([Re](=O)(=O)=O)([P](Cc3[n]2c(ccc3)C[P]1(C(C)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C)(C)C#[N]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: 17.2092 ± 0.0004 Å
• b: 12.0293 ± 0.0003 Å
• c: 19.4655 ± 0.0005 Å
• α: 90°
• β: 98.47 ± 0.001°
• γ: 90°
• Cell volume: 3985.69 ± 0.17 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 9
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0638
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.0846
• Weighted residual factors for all reflections included in the refinement: 0.0912
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No