Information card for entry 4079412

Structure parameters

• Formula: C19 H21 Cl N2 O5 Pd S
• Calculated formula: C19 H21 Cl N2 O5 Pd S
• SMILES: [Pd]12(c3c(C(=[N]2OC[S]1C)C)cccc3)C#[N]c1c(cccc1C)C.Cl(=O)(=O)(=O)[O-]
• Title of publication: From ChelateC,N-Cyclopalladated Oximes toC,N,N′-,C,N,S-, orC,N,C′-Pincer Palladium(II) Complexes by Formation of Oxime Ether Ligands
• Authors of publication: Abellán-López, Antonio; Chicote, María-Teresa; Bautista, Delia; Vicente, José
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 21
• Pages of publication: 7434
• a: 9.3813 ± 0.0012 Å
• b: 10.4728 ± 0.0013 Å
• c: 11.4417 ± 0.0014 Å
• α: 72.852 ± 0.002°
• β: 74.904 ± 0.002°
• γ: 77.015 ± 0.002°
• Cell volume: 1023.7 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0248
• Residual factor for significantly intense reflections: 0.0232
• Weighted residual factors for significantly intense reflections: 0.0561
• Weighted residual factors for all reflections included in the refinement: 0.057
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No