Information card for entry 4070455

Structure parameters

• Common name: Gandelman-17
• Formula: C24 H24 Cl2 N3 O2 P Pd S
• Calculated formula: C24 H24 Cl2 N3 O2 P Pd S
• SMILES: [Pd]1([P](Cc2[n]1nn(c2)CSc1ccccc1)(c1c(OC)cccc1)c1c(OC)cccc1)(Cl)Cl
• 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: 8.395 ± 0.002 Å
• b: 10.39 ± 0.002 Å
• c: 15.622 ± 0.003 Å
• α: 84.35 ± 0.02°
• β: 83.59 ± 0.02°
• γ: 82.62 ± 0.02°
• Cell volume: 1338 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1254
• Residual factor for significantly intense reflections: 0.0734
• Weighted residual factors for significantly intense reflections: 0.1448
• Weighted residual factors for all reflections included in the refinement: 0.1581
• Goodness-of-fit parameter for all reflections included in the refinement: 1.224
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No