Information card for entry 4333102

Structure parameters

• Formula: C25 H23 N2 O2 P S
• Calculated formula: C25 H23 N2 O2 P S
• SMILES: S1c2c(OP(Oc3c1c1ccccc1cc3)N1CCN(CC1)C)ccc1ccccc21
• 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: 9.947 ± 0.002 Å
• b: 11.663 ± 0.003 Å
• c: 11.86 ± 0.003 Å
• α: 60.967 ± 0.003°
• β: 86.534 ± 0.003°
• γ: 66.273 ± 0.003°
• Cell volume: 1085.6 ± 0.5 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: 0.0864
• Residual factor for significantly intense reflections: 0.0587
• Weighted residual factors for significantly intense reflections: 0.133
• Weighted residual factors for all reflections included in the refinement: 0.1454
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No