Information card for entry 2107576

Structure parameters

• Formula: C6 H12 Cl2 O Pd S2
• Calculated formula: C6 H12 Cl2 O Pd S2
• SMILES: [Pd]1([S]2CC[S]1CCOCC2)(Cl)Cl
• Title of publication: High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex
• Authors of publication: Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 3
• Pages of publication: 357 - 371
• a: 6.4761 ± 0.0003 Å
• b: 10.113 ± 0.004 Å
• c: 12.2352 ± 0.0005 Å
• α: 90°
• β: 97.648 ± 0.004°
• γ: 90°
• Cell volume: 794.2 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Cell measurement pressure: 9860000 kPa
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0498
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.09
• Weighted residual factors for all reflections included in the refinement: 0.0985
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes