Information card for entry 1558002

Structure parameters

• Formula: C12 H10 O3 S2
• Calculated formula: C12 H10 O3 S2
• SMILES: S1C(=O)SC(=C1C(=O)OCC)c1ccccc1
• Title of publication: A Mixed-Valence Tetra-Nuclear Nickel Dithiolene Complex: Synthesis, Crystal Structure, and the Lability of Its Nickel Sulfur Bonds
• Authors of publication: Ahmadi, Mohsen; Correia, Jevy; Chrysochos, Nicolas; Schulzke, Carola
• Journal of publication: Inorganics
• Year of publication: 2020
• Journal volume: 8
• Journal issue: 4
• Pages of publication: 27
• a: 30.24 ± 0.006 Å
• b: 3.9413 ± 0.0008 Å
• c: 20.418 ± 0.004 Å
• α: 90°
• β: 107.77 ± 0.03°
• γ: 90°
• Cell volume: 2317.4 ± 0.9 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0944
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.1103
• Weighted residual factors for all reflections included in the refinement: 0.1292
• Goodness-of-fit parameter for all reflections included in the refinement: 0.94
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No