Information card for entry 2311416

Structure parameters

• Common name: EBTB
• Chemical name: 2-(Benzenecarbothioyloxy)ethyl benzenecarbothioate
• Formula: C16 H14 O2 S2
• Calculated formula: C16 H14 O2 S2
• SMILES: C(=S)(c1ccccc1)OCCOC(=S)c1ccccc1
• Title of publication: Crystal structures of 2-(benzene-carbo-thio-yloxy)ethyl benzene-carbo-thio-ate and 2-(benzene-carbo-thio-yloxy)ethyl benzoate.
• Authors of publication: Tanaka, Syuto; Masu, Hyuma; Sasanuma, Yuji
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2017
• Journal volume: 73
• Journal issue: Pt 10
• Pages of publication: 1430 - 1433
• a: 8.829 ± 0.005 Å
• b: 11.68 ± 0.007 Å
• c: 7.727 ± 0.005 Å
• α: 90°
• β: 113.475 ± 0.01°
• γ: 90°
• Cell volume: 730.9 ± 0.8 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 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: 0.0318
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for significantly intense reflections: 0.0777
• Weighted residual factors for all reflections included in the refinement: 0.0802
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No