Information card for entry 4078630

Structure parameters

• Formula: C36 H28 Cl Ir O3 P2 S
• Calculated formula: C36 H28 Cl Ir O3 P2 S
• SMILES: [Ir]123(Cl)([S](=O)(c4c([P]1(c1ccccc1)c1ccccc1)cccc4)c1c([P]2(c2ccccc2)c2ccccc2)cccc1)OO3
• 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: 17.1826 ± 0.0012 Å
• b: 9.3648 ± 0.0007 Å
• c: 19.5299 ± 0.0014 Å
• α: 90°
• β: 104.127 ± 0.002°
• γ: 90°
• Cell volume: 3047.5 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0484
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0688
• Weighted residual factors for all reflections included in the refinement: 0.0747
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No