Information card for entry 7042495

Structure parameters

• Formula: C40 H46 Cl N3 O Pd
• Calculated formula: C40 H46 Cl N3 O Pd
• SMILES: [Pd]1([N](=Cc2c(O1)cccc2)c1c(cccc1C(C)C)C(C)C)(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: 18.812 ± 0.002 Å
• b: 20.016 ± 0.003 Å
• c: 20.045 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7547.8 ± 1.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0501
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0829
• Weighted residual factors for all reflections included in the refinement: 0.0975
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No