Information card for entry 7054371

Structure parameters

• Common name: DMBBTS
• Formula: C18 H14 S2 Si
• Calculated formula: C18 H14 S2 Si
• SMILES: [Si]1(c2c(sc3c2cccc3)c2sc3c(c12)cccc3)(C)C
• Title of publication: Easily-soluble heteroacene bis(benzothieno)silole derivatives for sensing of nitro explosives
• Authors of publication: Zhao, Yunfang; Hao, Wanglong; Ma, Wangjing; Zang, Zhanzhan; Zhang, Huarong; Liu, Xiaoxia; Zou, Sufen; Zhang, Haixia; Liu, Weichao; Gao, Jianhua
• Journal of publication: New J. Chem.
• Year of publication: 2014
• Journal volume: 38
• Journal issue: 12
• Pages of publication: 5754
• a: 22.468 ± 0.002 Å
• b: 22.468 ± 0.002 Å
• c: 13.1835 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6655.2 ± 1.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.0647
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.1211
• Weighted residual factors for all reflections included in the refinement: 0.1369
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No