Information card for entry 7224495

Structure parameters

• Formula: C35 H52 Cl2 N4 O3 Pd
• Calculated formula: C35 H52 Cl2 N4 O3 Pd
• SMILES: [Pd](Cl)(Cl)([n]1n(ccc1)C)=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C.O.O(C(=O)C)CC
• Title of publication: Synthesis and characterization of N-heterocyclic carbene-palladium(ii) chlorides-1-methylindazole and -1-methylpyrazole complexes and their catalytic activity toward C‒N coupling of aryl chlorides
• Authors of publication: Zhao, Xiao-Yun; Zhou, Quan; Lu, Jian-Mei
• Journal of publication: RSC Adv.
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 29
• Pages of publication: 24484
• a: 15.909 ± 0.003 Å
• b: 14.083 ± 0.002 Å
• c: 17.085 ± 0.003 Å
• α: 90°
• β: 92.674 ± 0.003°
• γ: 90°
• Cell volume: 3823.7 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0505
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.1325
• Weighted residual factors for all reflections included in the refinement: 0.1428
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No