Information card for entry 7042489

Structure parameters

• Formula: C46 H58 Cl N3 O Pd
• Calculated formula: C46 H58 Cl N3 O Pd
• SMILES: [Pd]1(Oc2ccccc2C=[N]1c1c(cccc1C(C)C)C(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: 11.632 ± 0.007 Å
• b: 12.701 ± 0.007 Å
• c: 16.24 ± 0.01 Å
• α: 84.326 ± 0.011°
• β: 69.13 ± 0.009°
• γ: 81.438 ± 0.01°
• Cell volume: 2214 ± 2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.117
• Residual factor for significantly intense reflections: 0.0672
• Weighted residual factors for significantly intense reflections: 0.1492
• Weighted residual factors for all reflections included in the refinement: 0.1821
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No