Information card for entry 4069269

Structure parameters

• Common name: jonmg18
• Chemical name: [Cp*IrCl]2(mu-H)(mu-S-3hexyl-2-one), 8
• Formula: C26 H42 Cl2 Ir2 O S
• Calculated formula: C26 H41 Cl2 Ir2 O S
• SMILES: [Ir]12345([Ir]6789(Cl)([S]1C(CCC)C(=O)C)[c]1([c]6([c]7([c]8([c]91C)C)C)C)C)(Cl)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C
• Title of publication: Carbon−Sulfur Bond Cleavage of Methyl-Substituted Thiophenes with Iridium(III)
• Authors of publication: Grochowski, Matthew R.; Brennessel, William W.; Jones, William D.
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 9
• Pages of publication: 2661
• a: 17.881 ± 0.004 Å
• b: 13.857 ± 0.003 Å
• c: 22.402 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5551 ± 2 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0589
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0675
• Weighted residual factors for all reflections included in the refinement: 0.0762
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No