Information card for entry 1519877

Structure parameters

• Chemical name: 5-(4,4,5,5-Tetramethyl-[1,3,2]dioxaborolan-2-yl)- 2,3-dihydrothieno[3,4-B][1,4]dioxine
• Formula: C12 H17 B O4 S
• Calculated formula: C12 H17 B O4 S
• SMILES: c1(c2c(cs1)OCCO2)B1OC(C(C)(C)O1)(C)C
• Title of publication: 5-(4,4,5,5-Tetramethyl-[1,3,2]dioxaborolan-2-yl)- 2,3-dihydrothieno[3,4-B][1,4]dioxine
• Authors of publication: Hursthouse, Michael B.; Huth, Susanne. L.; Withnell, J.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2007
• Pages of publication: 285
• a: 7.817 ± 0.0003 Å
• b: 9.2412 ± 0.0002 Å
• c: 10.0613 ± 0.0003 Å
• α: 85.45 ± 0.002°
• β: 67.97 ± 0.002°
• γ: 79.532 ± 0.002°
• Cell volume: 662.48 ± 0.04 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0651
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.1061
• Weighted residual factors for all reflections included in the refinement: 0.1158
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No