Information card for entry 4025247

Structure parameters

• Formula: C4 H14 Cl2 N2 Pd
• Calculated formula: C4 H14 Cl2 N2 Pd
• SMILES: C[NH](C)[Pd]([NH](C)C)(Cl)Cl
• Title of publication: PdCl2(HNMe2)2-Catalyzed Highly Selective Cross [2 + 2 + 2] Cyclization of Alkynoates and Alkenes under Molecular Oxygen
• Authors of publication: Yanxia Shen; Huanfeng Jiang; Zhengwang Chen
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 1321 - 1324
• a: 7.7022 ± 0.0015 Å
• b: 6.0157 ± 0.0012 Å
• c: 10.457 ± 0.002 Å
• α: 90°
• β: 98.48 ± 0.03°
• γ: 90°
• Cell volume: 479.22 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0335
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0922
• Weighted residual factors for all reflections included in the refinement: 0.0929
• Goodness-of-fit parameter for all reflections included in the refinement: 1.161
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No