Information card for entry 7158152

Structure parameters

• Common name: TMSBTO2
• Chemical name: 2,5-is(trimethylsilyl)benzo[b]thiophene dioxide
• Formula: C14 H22 O2 S Si2
• Calculated formula: C14 H22 O2 S Si2
• SMILES: [Si](C1=Cc2cc([Si](C)(C)C)ccc2S1(=O)=O)(C)(C)C
• Title of publication: Steric effects on the intramolecular charge transfer fluorescence of benzo[<i>b</i>]thiophene-1,1-dioxide bridged macrocages.
• Authors of publication: Nobuhara, Keita; Inagaki, Yusuke; Setaka, Wataru
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 28
• Pages of publication: 6328 - 6333
• a: 22.436 ± 0.015 Å
• b: 6.47 ± 0.004 Å
• c: 23.601 ± 0.015 Å
• α: 90°
• β: 98.711 ± 0.009°
• γ: 90°
• Cell volume: 3386 ± 4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0503
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.1166
• Weighted residual factors for all reflections included in the refinement: 0.1209
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No