Information card for entry 4301079

Structure parameters

• Formula: C12 H6 Cl4 S2
• Calculated formula: C12 H6 Cl4 S2
• SMILES: Sc1c(Cl)cc(Cl)cc1c1cc(Cl)cc(Cl)c1S
• Title of publication: Synthesis and Coordination Properties of Chelating Dithiophenolate Ligands
• Authors of publication: Joachim Ballmann; Michael G. G. Fuchs; Sebastian Dechert; Michael John; Franc Meyer
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 90 - 99
• a: 13.4957 ± 0.0006 Å
• b: 13.4293 ± 0.0005 Å
• c: 7.6701 ± 0.0003 Å
• α: 90°
• β: 99.86 ± 0.003°
• γ: 90°
• Cell volume: 1369.58 ± 0.1 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 4
• 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: 0.0278
• Residual factor for significantly intense reflections: 0.026
• Weighted residual factors for significantly intense reflections: 0.0658
• Weighted residual factors for all reflections included in the refinement: 0.0668
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No