Information card for entry 4069267

Structure parameters

• Common name: jonmg06
• Chemical name: [Cp*IrCl]2(mu-H)(mu-n-pentyl), 5
• Formula: C25 H42 Cl2 Ir2 S
• Calculated formula: C25 H42 Cl2 Ir2 S
• SMILES: [Ir]12345([H][Ir]6789(Cl)([S]1CCCCC)[c]1([c]7([c]8([c]9([c]61C)C)C)C)C)(Cl)[c]1([c]2([c]5([c]4([c]31C)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: 9.3884 ± 0.0014 Å
• b: 15.392 ± 0.002 Å
• c: 19.126 ± 0.003 Å
• α: 90°
• β: 94.886 ± 0.002°
• γ: 90°
• Cell volume: 2753.8 ± 0.7 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.0368
• Residual factor for significantly intense reflections: 0.0243
• Weighted residual factors for significantly intense reflections: 0.0442
• Weighted residual factors for all reflections included in the refinement: 0.0474
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No