Information card for entry 4313631

Structure parameters

• Formula: C9 H16 Cl2 N2 Pd S
• Calculated formula: C9 H16 Cl2 N2 Pd S
• SMILES: [Pd]1([S](Cc2[n]1[nH]c(c2)C(C)(C)C)C)(Cl)Cl
• 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: 12.0199 ± 0.0002 Å
• b: 10.4778 ± 0.0002 Å
• c: 21.4984 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2707.55 ± 0.07 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.035
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.1239
• Weighted residual factors for all reflections included in the refinement: 0.131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.15
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No