Information card for entry 7016316

Structure parameters

• Formula: C16 H14 O2 S4 Te
• Calculated formula: C16 H14 O2 S4 Te
• SMILES: [Te]1(SC(=S)c2c(cccc2)OC)[S]=C(S1)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: 7.8898 ± 0.0006 Å
• b: 13.0661 ± 0.0009 Å
• c: 17.7214 ± 0.0007 Å
• α: 90°
• β: 97.79 ± 0.005°
• γ: 90°
• Cell volume: 1810 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0912
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.0774
• Weighted residual factors for all reflections included in the refinement: 0.095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No