Information card for entry 7224496

Structure parameters

• Formula: C25 H30 Cl2 N4 Pd
• Calculated formula: C25 H30 Cl2 N4 Pd
• SMILES: [Pd](Cl)(Cl)([n]1n(ccc1)C)=C1N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
• 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: 16.484 ± 0.004 Å
• b: 16.074 ± 0.004 Å
• c: 21.788 ± 0.006 Å
• α: 90°
• β: 109.467 ± 0.004°
• γ: 90°
• Cell volume: 5443 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0712
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1399
• Weighted residual factors for all reflections included in the refinement: 0.1626
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No