Information card for entry 4333100

Structure parameters

• Formula: C20 H12 Cl O2 P S
• Calculated formula: C20 H12 Cl O2 P S
• SMILES: ClP1Oc2ccc3ccccc3c2Sc2c3ccccc3ccc2O1
• Title of publication: Synthesis of Neutral (PdII, PtII), Cationic (PdII), and Water-Induced Anionic (PdII) Complexes Containing New Mesocyclic§Thioether−Aminophosphonite Ligands and Their Application in the Suzuki Cross-Coupling Reaction
• Authors of publication: Punji, Benudhar; Mague, Joel T.; Balakrishna, Maravanji S.
• Journal of publication: Inorganic Chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 23
• Pages of publication: 9454 - 9464
• a: 8.7869 ± 0.0008 Å
• b: 8.8777 ± 0.0008 Å
• c: 11.361 ± 0.001 Å
• α: 74.211 ± 0.001°
• β: 88.421 ± 0.001°
• γ: 75.96 ± 0.001°
• Cell volume: 826.63 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0327
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.0821
• Weighted residual factors for all reflections included in the refinement: 0.0842
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No