Information card for entry 4067222

Structure parameters

• Formula: C40 H48 Cl N3 O Pd
• Calculated formula: C40 H48 Cl N3 O Pd
• SMILES: [Pd]1([N](c2ccccc2)=Cc2c(O1)cccc2)(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: 12.112 ± 0.002 Å
• b: 14.188 ± 0.002 Å
• c: 21.125 ± 0.003 Å
• α: 90°
• β: 101.62 ± 0.006°
• γ: 90°
• Cell volume: 3555.8 ± 0.9 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0614
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1033
• Weighted residual factors for all reflections included in the refinement: 0.1095
• Goodness-of-fit parameter for all reflections included in the refinement: 0.981
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No