Information card for entry 7042172

Structure parameters

• Formula: C42 H45 Cl N4 Pd
• Calculated formula: C42 H45 Cl N4 Pd
• SMILES: [Pd]12(Cl)(=C3N(c4c(ccc5ccccc45)N4CCCCC4)CCN3c3c(ccc4ccccc34)N3CCCCC3)[CH](=[CH]1C2)c1ccccc1
• Title of publication: New, potentially chelating NHC ligands; synthesis, complexation studies, and preliminary catalytic evaluation.
• Authors of publication: Ou, Arnold; Wu, Linglin; Salvador, Alvaro; Sipos, Gellert; Zhao, Guangzhen; Skelton, Brian W.; Sobolev, Alexandre N.; Dorta, Reto
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2017
• Journal volume: 46
• Journal issue: 11
• Pages of publication: 3631 - 3641
• a: 86.5994 ± 0.0008 Å
• b: 25.6783 ± 0.0003 Å
• c: 12.9003 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 28686.7 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0689
• Residual factor for significantly intense reflections: 0.0651
• Weighted residual factors for significantly intense reflections: 0.145
• Weighted residual factors for all reflections included in the refinement: 0.147
• Goodness-of-fit parameter for all reflections included in the refinement: 1.192
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No