Information card for entry 7219369

Structure parameters

• Formula: C48 H42 Cl2 N4 Pd
• Calculated formula: C48 H42 Cl2 N4 Pd
• SMILES: [Pd]1([N](=C2c3cccc4C(=Nc5c(cccc5C)C)C(=Nc5c(cccc5C)C)c5cccc(c5c34)C2=[N]1c1c(cccc1C)C)c1c(cccc1C)C)(Cl)Cl
• Title of publication: Enhancing catalytic activity towards Heck-reaction by using 4,5,9,10-tetra(arylimino)pyrenylidenyldipalladium tetrachlorides
• Authors of publication: Zhao, Tong; Xing, Qifeng; Song, Kuifeng; Ban, Qing; Liang, Tongling; Liu, Qingbin; Sun, Wen Hua
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 18.764 ± 0.004 Å
• b: 12.137 ± 0.002 Å
• c: 21.618 ± 0.004 Å
• α: 90°
• β: 106.27 ± 0.03°
• γ: 90°
• Cell volume: 4726.1 ± 1.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1265
• Residual factor for significantly intense reflections: 0.1
• Weighted residual factors for significantly intense reflections: 0.2662
• Weighted residual factors for all reflections included in the refinement: 0.2883
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No