Information card for entry 7016317

Structure parameters

• Formula: C16 H14 S4 Te
• Calculated formula: C16 H14 S4 Te
• SMILES: [Te]12([S]=C(S1)c1ccc(cc1)C)[S]=C(S2)c1ccc(cc1)C
• 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: 7.696 ± 0.005 Å
• b: 18.81 ± 0.01 Å
• c: 12.268 ± 0.004 Å
• α: 90°
• β: 99.51 ± 0.04°
• γ: 90°
• Cell volume: 1751.5 ± 1.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.255
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for significantly intense reflections: 0.0908
• Weighted residual factors for all reflections included in the refinement: 0.1351
• Goodness-of-fit parameter for all reflections included in the refinement: 0.932
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No