Information card for entry 7246643

Structure parameters

• Formula: C7 H5 I O S
• Calculated formula: C7 H5 I O S
• SMILES: ISC(=O)c1ccccc1
• Title of publication: Synthesis, structures and reactions of acylsulfenyl iodides with theoretical investigations
• Authors of publication: Kato, Shinzi; Kimura, Masahiro; Komatsu, Yukio; Miyagawa, Kenji; Ishida, Masaru; Ebihara, Masahiro; Niyomura, Osamu; Nakanishi, Waro; Hayashi, Satoko
• Journal of publication: RSC Advances
• Year of publication: 2023
• Journal volume: 13
• Journal issue: 18
• Pages of publication: 12035 - 12049
• a: 10.519 ± 0.002 Å
• b: 14.285 ± 0.002 Å
• c: 5.349 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 803.8 ± 0.4 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0283
• Residual factor for significantly intense reflections: 0.0254
• Weighted residual factors for significantly intense reflections: 0.069
• Weighted residual factors for all reflections included in the refinement: 0.0702
• Goodness-of-fit parameter for all reflections included in the refinement: 1.174
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No