Information card for entry 4078639

Structure parameters

• Formula: C84 H80 F12 O5 P6 Pd2 S2
• Calculated formula: C84 H80 F12 O5 P6 Pd2 S2
• SMILES: c1(ccccc1)[P]1(c2ccccc2)c2c([S]3(=O)c4ccccc4[P](c4ccccc4)(c4ccccc4)[Pd]43[Pd]31[P](c1ccccc1[S]3(=O)c1c([P]4(c3ccccc3)c3ccccc3)cccc1)(c1ccccc1)c1ccccc1)cccc2.[P](F)(F)(F)(F)(F)[F-].O1CCCC1.O1CCCC1.[P](F)(F)(F)(F)(F)[F-].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: 14.9538 ± 0.0004 Å
• b: 14.9538 ± 0.0004 Å
• c: 30.2975 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 5867.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 154
• Hermann-Mauguin space group symbol: P 32 2 1
• Hall space group symbol: P 32 2"
• Residual factor for all reflections: 0.0359
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.0743
• Weighted residual factors for all reflections included in the refinement: 0.0764
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No