Information card for entry 4067223

Structure parameters

• Formula: C43 H54 Cl N3 O Pd
• Calculated formula: C43 H54 Cl N3 O Pd
• SMILES: [Pd]1(Oc2c(cccc2)C=[N]1c1c(cc(cc1C)C)C)(Cl)=C1N(CCN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C
• Title of publication: Insight into the Steric and Electronic Effects of Ancillary Ligands: Synthesis and Structure−Reactivity Relationship of Well-Defined, Air- and Moisture-Stable (NHC)Pd(sal)Cl Complexes (sal = Salicylaldimine)
• Authors of publication: Jin, Zhong; Qiu, Ling-Ling; Li, Yan-Qing; Song, Hai-Bin; Fang, Jian-Xin
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 23
• Pages of publication: 6578
• a: 24.795 ± 0.002 Å
• b: 14.947 ± 0.001 Å
• c: 21.182 ± 0.0016 Å
• α: 90°
• β: 91.08 ± 0.003°
• γ: 90°
• Cell volume: 7848.9 ± 1 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 6
• 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: 0.0455
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.0838
• Weighted residual factors for all reflections included in the refinement: 0.0864
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No