Information card for entry 4070456

Structure parameters

• Common name: Gandelman-69(Yael-390)
• Formula: C16 H24 Cl2 N3 P Pd S
• Calculated formula: C16 H24 Cl2 N3 P Pd S
• SMILES: [Pd]1(Cl)(Cl)[P](Cc2[n]1nn(c2)CSc1ccccc1)(C(C)C)C(C)C
• Title of publication: Versatile, Selective, and Switchable Coordination Modes of Pincer Click Ligands
• Authors of publication: Schuster, Elaine M.; Botoshansky, Mark; Gandelman, Mark
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 24
• Pages of publication: 7001
• a: 13.41 ± 0.003 Å
• b: 13.946 ± 0.003 Å
• c: 23.514 ± 0.005 Å
• α: 90°
• β: 102.98 ± 0.03°
• γ: 90°
• Cell volume: 4285.1 ± 1.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/a 1
• Hall space group symbol: -P 2ya
• Residual factor for all reflections: 0.1455
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1093
• Weighted residual factors for all reflections included in the refinement: 0.145
• Goodness-of-fit parameter for all reflections included in the refinement: 0.881
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No