Information card for entry 4082678

Structure parameters

• Formula: C18 H26 B2 Br2 O4
• Calculated formula: C18 H26 B2 Br2 O4
• SMILES: c1(Br)cc(B2OC(C)(C(C)(C)O2)C)c(cc1B1OC(C)(C(C)(C)O1)C)Br
• Title of publication: High-Yield Syntheses and Reactivity Studies of 1,2-Diborylated and 1,2,4,5-Tetraborylated Benzenes
• Authors of publication: Seven, Ömer; Bolte, Michael; Lerner, Hans-Wolfram; Wagner, Matthias
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 5
• Pages of publication: 1291
• a: 7.2672 ± 0.0006 Å
• b: 10.1847 ± 0.0005 Å
• c: 14.904 ± 0.0013 Å
• α: 90°
• β: 103.828 ± 0.007°
• γ: 90°
• Cell volume: 1071.14 ± 0.14 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0558
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1318
• Weighted residual factors for all reflections included in the refinement: 0.1361
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No