Information card for entry 7042494

Structure parameters

• Formula: C37 H40 Cl N3 Pd
• Calculated formula: C37 H40 Cl N3 Pd
• SMILES: [Pd]1(c2c(C=[N]1c1c(cc(cc1C)C)C)cccc2)(Cl)=C1N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
• Title of publication: Synthesis of (NHC)Pd(salicylaldimine)Cl complexes through template-directed ortho-aromatic metaloxylation of NHC-palladacycles derived from arylimines.
• Authors of publication: Yang, Jin
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2017
• Journal volume: 46
• Journal issue: 15
• Pages of publication: 5003 - 5007
• a: 10.524 ± 0.005 Å
• b: 17 ± 0.009 Å
• c: 20.028 ± 0.01 Å
• α: 90°
• β: 103.973 ± 0.007°
• γ: 90°
• Cell volume: 3477 ± 3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0402
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for significantly intense reflections: 0.073
• Weighted residual factors for all reflections included in the refinement: 0.0786
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No