Information card for entry 7024958

Structure parameters

• Formula: C12 H22 Cl N O4 P2 Pd S2
• Calculated formula: C12 H22 Cl N O4 P2 Pd S2
• SMILES: [Pd]12([S]=P(OCC)(OCC)c3n2c(P(=[S]1)(OCC)OCC)cc3)Cl
• Title of publication: Construction of a monoanionic S,N,S-pincer ligand with a pyrrole core by sequential [1,2] phospho-Fries rearrangement. Characterization of palladium and silver coordination complexes.
• Authors of publication: Fraix, Aurore; Lutz, Martin; Spek, Anthony L.; Klein Gebbink, Robertus J. M.; van Koten, Gerard; Salaün, Jean-Yves; Jaffrès, Paul-Alain
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 11
• Pages of publication: 2942 - 2946
• a: 13.0958 ± 0.0002 Å
• b: 8.4867 ± 0.0001 Å
• c: 18.4319 ± 0.0004 Å
• α: 90°
• β: 100.416 ± 0.0008°
• γ: 90°
• Cell volume: 2014.76 ± 0.06 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 8
• 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: 0.0387
• Residual factor for significantly intense reflections: 0.0274
• Weighted residual factors for significantly intense reflections: 0.0622
• Weighted residual factors for all reflections included in the refinement: 0.0664
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No