Information card for entry 7033414

Structure parameters

• Formula: C25 H19 Cl N P Pd S2
• Calculated formula: C25 H19 Cl N P Pd S2
• SMILES: [Pd]12(Cl)[S]=P(c3c2c(NC(=[S]1)c1ccccc1)ccc3)(c1ccccc1)c1ccccc1
• Title of publication: Solid-phase cyclopalladation in S,C,S'-pincer systems: rising alternative for synthesis in solution.
• Authors of publication: Aleksanyan, Diana V.; Klemenkova, Zinaida S.; Vasil'ev, Andrei A.; Gorenberg, Arkadii Ya; Nelyubina, Yulia V.; Kozlov, Vladimir A.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 7
• Pages of publication: 3216 - 3226
• a: 12.9875 ± 0.0005 Å
• b: 13.411 ± 0.0005 Å
• c: 13.5738 ± 0.0005 Å
• α: 90°
• β: 110.765 ± 0.001°
• γ: 90°
• Cell volume: 2210.65 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0331
• Residual factor for significantly intense reflections: 0.025
• Weighted residual factors for significantly intense reflections: 0.0582
• Weighted residual factors for all reflections included in the refinement: 0.0628
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No