Information card for entry 7103814

Structure parameters

• Chemical name: (4-Carboxy-[1,3]diselenol-2-ylidene)-methyl-sulfonium; iodide
• Formula: C5 H5 I O2 S Se2
• Calculated formula: C5 H5 I O2 S Se2
• SMILES: [I-].[Se]1C([Se]C(=C1)C(=O)O)=[S+]C
• Title of publication: CSe2-free synthesis of [1,3]diselenole-2-thione and its application to syntheses of iodinated tetraselenafulvalenes (TSeFs)
• Authors of publication: Imakubo, Tatsuro; Shirahata, Takashi
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2003
• Journal issue: 15
• Pages of publication: 1940 - 1941
• a: 5.767 ± 0.0013 Å
• b: 8.2412 ± 0.0018 Å
• c: 11.161 ± 0.002 Å
• α: 86.88 ± 0.005°
• β: 79.191 ± 0.004°
• γ: 70.423 ± 0.004°
• Cell volume: 490.91 ± 0.19 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0927
• Residual factor for significantly intense reflections: 0.0789
• Weighted residual factors for significantly intense reflections: 0.2474
• Weighted residual factors for all reflections included in the refinement: 0.2549
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No