Information card for entry 7042492

Structure parameters

• Formula: C43 H52 Cl N3 Pd
• Calculated formula: C43 H52 Cl N3 Pd
• SMILES: [Pd]1(c2ccccc2C=[N]1c1c(cc(cc1C)C)C)(Cl)=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(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: 43.759 ± 0.013 Å
• b: 43.759 ± 0.013 Å
• c: 10.79 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 17893 ± 9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0442
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0881
• Weighted residual factors for all reflections included in the refinement: 0.0988
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No