Information card for entry 7219057

Structure parameters

• Formula: C23 H35 Cl2 N5 Pd
• Calculated formula: C23 H35 Cl2 N5 Pd
• SMILES: [Pd]1(Cl)(Cl)[n]2n(c(cc2C)C)CN(Cn2[n]1c(cc2C)C)CC12CC3CC(C1)CC(C3)C2
• Title of publication: A supramolecular recyclable catalyst for aqueous Suzuki‒Miyaura coupling
• Authors of publication: Qi, Miao; Tan, Pei Zi; Xue, Fei; Malhi, Haripal Singh; Zhang, Zhong-Xing; Young, David J.; Hor, T. S. Andy
• Journal of publication: RSC Adv.
• Year of publication: 2014
• Journal volume: 5
• Journal issue: 5
• Pages of publication: 3590
• a: 9.8954 ± 0.0005 Å
• b: 13.9545 ± 0.0006 Å
• c: 17.7018 ± 0.0008 Å
• α: 90°
• β: 96.711 ± 0.001°
• γ: 90°
• Cell volume: 2427.61 ± 0.19 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0369
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0773
• Weighted residual factors for all reflections included in the refinement: 0.0791
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No