Information card for entry 2224611

Structure parameters

• Chemical name: 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole
• Formula: C9 H14 B N O2 S
• Calculated formula: C9 H14 B N O2 S
• SMILES: s1c[n](cc1B1OC(C(O1)(C)C)(C)C)[B]1(c2scnc2)OC(C(O1)(C)C)(C)C
• Title of publication: An intermolecular dative B←N bond in 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole
• Authors of publication: Sopková-de Oliveira Santos, Jana; Primas, Nicolas; Lohier, Jean-François; Bouillon, Alexandre; Rault, Sylvain
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 1
• Pages of publication: o156
• a: 12.6169 ± 0.0003 Å
• b: 7.9845 ± 0.0002 Å
• c: 12.6679 ± 0.0003 Å
• α: 90°
• β: 119.064 ± 0.001°
• γ: 90°
• Cell volume: 1115.46 ± 0.05 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.0714
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1282
• Weighted residual factors for all reflections included in the refinement: 0.1588
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes