Information card for entry 7016347

Structure parameters

• Formula: C29 H40 Br2 Cl2 N4 O2 Pd S
• Calculated formula: C29 H40 Br2 Cl2 N4 O2 Pd S
• SMILES: [Pd]12(Br)[S](CCN3C=1N(C=C3)c1c(cc(cc1C)C)C)CCN1C=2N(C=C1)c1c(cc(cc1C)C)C.[Br-].C(Cl)Cl.O.O
• 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: 7.7345 ± 0.0004 Å
• b: 10.2407 ± 0.0005 Å
• c: 23.0053 ± 0.0011 Å
• α: 93.018 ± 0.001°
• β: 90.438 ± 0.001°
• γ: 109.694 ± 0.001°
• Cell volume: 1712.58 ± 0.15 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0587
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.1063
• Weighted residual factors for all reflections included in the refinement: 0.1141
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No