Information card for entry 4078629

Structure parameters

• Formula: C40 H36 Cl Ir O2 P2 S
• Calculated formula: C40 H36 Cl Ir O2 P2 S
• SMILES: [Ir]12([S](=O)(c3c([P]1(c1ccccc1)c1ccccc1)cccc3)c1c([P]2(c2ccccc2)c2ccccc2)cccc1)Cl.O1CCCC1
• Title of publication: Late-Metal Diphosphinosulfinyl S(O)P2Pincer-type Complexes
• Authors of publication: Suess, Daniel L. M.; Peters, Jonas C.
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 15
• Pages of publication: 5213
• a: 10.1433 ± 0.0003 Å
• b: 10.4097 ± 0.0003 Å
• c: 17.6886 ± 0.0004 Å
• α: 94.6°
• β: 92.44°
• γ: 113.23°
• Cell volume: 1705.15 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0211
• Residual factor for significantly intense reflections: 0.0195
• Weighted residual factors for significantly intense reflections: 0.0466
• Weighted residual factors for all reflections included in the refinement: 0.0473
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No