Information card for entry 4313633

Structure parameters

• Formula: C12 H22 Cl2 N2 Pd S
• Calculated formula: C12 H22 Cl2 N2 Pd S
• SMILES: [Pd]1(Cl)(Cl)[n]2[nH]c(cc2C[S]1C(C)(C)C)C(C)(C)C
• Title of publication: Substituent Control of Hydrogen Bonding in Palladium(II)-Pyrazole Complexes
• Authors of publication: Douglas B. Grotjahn; Sang Van; David Combs; Daniel A. Lev; Christian Schneider; Christopher D. Incarvito; Kim-Chung Lam; Gene Rossi; Arnold L. Rheingold; Marc Rideout; Christoph Meyer; Genaro Hernandez; Lupe Mejorado
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 3347 - 3355
• a: 12.17 ± 0.0009 Å
• b: 22.2275 ± 0.0017 Å
• c: 12.7895 ± 0.001 Å
• α: 90°
• β: 90.055 ± 0.001°
• γ: 90°
• Cell volume: 3459.7 ± 0.5 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• 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: 0.0436
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0803
• Weighted residual factors for all reflections included in the refinement: 0.0895
• Goodness-of-fit parameter for all reflections included in the refinement: 1.165
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No