Information card for entry 7016315

Structure parameters

• Formula: C16 H14 O2 S4 Se
• Calculated formula: C16 H14 O2 S4 Se
• SMILES: [Se](SC(=S)c1c(cccc1)OC)SC(=S)c1c(cccc1)OC
• Title of publication: Synthesis, structures and ab initio studies of selenium and tellurium bis(carbodithioates and carbothioates).
• Authors of publication: Kato, Shinzi; Tani, Kazuyasu; Ishida, Masaru; Nonogaki, Junko; Ebihara, Masahiro; Hayashi, Satoko; Nakanishi, Waro; Niyomura, Osamu; Ando, Fumio; Koketsu, Jugo
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 32
• Pages of publication: 8156 - 8169
• a: 7.779 ± 0.001 Å
• b: 12.907 ± 0.001 Å
• c: 17.537 ± 0.001 Å
• α: 90°
• β: 96.942 ± 0.008°
• γ: 90°
• Cell volume: 1747.9 ± 0.3 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• 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: 0.1021
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0675
• Weighted residual factors for all reflections included in the refinement: 0.0836
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No