Information card for entry 4078628

Structure parameters

• Formula: C41 H34 Cl F3 Ir N2 O4 P2 S2
• Calculated formula: C41 H34 Cl F3 Ir N2 O4 P2 S2
• SMILES: [Ir]12([P](c3c([S]1(=O)c1ccccc1[P]2(c1ccccc1)c1ccccc1)cccc3)(c1ccccc1)c1ccccc1)([N]#CC)Cl.S(=O)(=O)([O-])C(F)(F)F.N#CC
• 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: 9.9455 ± 0.0004 Å
• b: 13.7424 ± 0.0005 Å
• c: 15.618 ± 0.0006 Å
• α: 90°
• β: 94.95 ± 0.002°
• γ: 90°
• Cell volume: 2126.63 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 9
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0
• Residual factor for significantly intense reflections: 0.0202
• Weighted residual factors for significantly intense reflections: 0.0504
• Weighted residual factors for all reflections included in the refinement: 0.0505
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No