Information card for entry 7016349

Structure parameters

• Formula: C24 H22 Br2 Cl4 N4 Pd S
• Calculated formula: C24 H22 Br2 Cl4 N4 Pd S
• SMILES: [Pd]1(Br)(Br)=C2N(C(Cl)=C(Cl)N2CCSCCN2C=1N(C(Cl)=C2Cl)Cc1ccccc1)Cc1ccccc1
• Title of publication: CSC-pincer versus pseudo-pincer complexes of palladium(ii): a comparative study on complexation and catalytic activities of NHC complexes.
• Authors of publication: Yuan, Dan; Tang, Haoyun; Xiao, Linfei; Huynh, Han Vinh
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 35
• Pages of publication: 8788 - 8795
• a: 13.195 ± 0.0012 Å
• b: 11.2449 ± 0.001 Å
• c: 19.3922 ± 0.0017 Å
• α: 90°
• β: 109.592 ± 0.002°
• γ: 90°
• Cell volume: 2710.8 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0527
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.1251
• Weighted residual factors for all reflections included in the refinement: 0.1285
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No