Information card for entry 4063228

Structure parameters

• Common name: Cp*2Ir2(SC3H2Me2)
• Formula: C25 H38 Ir2 S
• Calculated formula: C25 H38 Ir2 S
• SMILES: [Ir]1234567([Ir]89%10%11%12([S]1C(C)[CH]6=[C]7%12C)[c]1([c]8([c]9([c]%10([c]%111C)C)C)C)C)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C
• Title of publication: Activation of Sulfur- and Nitrogen-Containing Heterocycles by a Dinuclear Iridium Complex
• Authors of publication: David A. Vicic; William D. Jones
• Journal of publication: Organometallics
• Year of publication: 1999
• Journal volume: 18
• Pages of publication: 134 - 138
• a: 10.8636 ± 0.0003 Å
• b: 14.1074 ± 0.0004 Å
• c: 16.6979 ± 0.0004 Å
• α: 90°
• β: 100.142 ± 0.001°
• γ: 90°
• Cell volume: 2519.09 ± 0.12 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 4
• 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: 0.0541
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for all reflections: 0.1163
• Weighted residual factors for significantly intense reflections: 0.1119
• Goodness-of-fit parameter for all reflections: 1.081
• Goodness-of-fit parameter for significantly intense reflections: 1.128
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No