Information card for entry 7042488

Structure parameters

• Formula: C37 H40 Cl N3 O Pd
• Calculated formula: C37 H40 Cl N3 O Pd
• SMILES: [Pd]1([N](=Cc2c(O1)cccc2)c1c(cc(cc1C)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: 8.7837 ± 0.0011 Å
• b: 10.6465 ± 0.0013 Å
• c: 18.771 ± 0.002 Å
• α: 89.854 ± 0.002°
• β: 86.654 ± 0.002°
• γ: 73.432 ± 0.002°
• Cell volume: 1679.5 ± 0.3 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: 0.028
• Residual factor for significantly intense reflections: 0.0255
• Weighted residual factors for significantly intense reflections: 0.0686
• Weighted residual factors for all reflections included in the refinement: 0.0702
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No