Information card for entry 4069268

Structure parameters

• Common name: jonmg07
• Chemical name: [Cp*IrCl(mu-S-n-pentyl)]2, 6
• Formula: C30 H52 Cl2 Ir2 S2
• Calculated formula: C30 H52 Cl2 Ir2 S2
• SMILES: [Ir]12345(Cl)([S]([Ir]6789(Cl)([S]1CCCCC)[c]1([c]6([c]7([c]8([c]91C)C)C)C)C)CCCCC)[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: 22.62 ± 0.003 Å
• b: 16.173 ± 0.002 Å
• c: 20.926 ± 0.003 Å
• α: 90°
• β: 119.903 ± 0.002°
• γ: 90°
• Cell volume: 6636.3 ± 1.5 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.0457
• Residual factor for significantly intense reflections: 0.0278
• Weighted residual factors for significantly intense reflections: 0.0521
• Weighted residual factors for all reflections included in the refinement: 0.0572
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No