Information card for entry 7052074

Structure parameters

• Chemical name: 1,3-Dihydro-1,3-dihydroxy-4-bromo-2,1-benzoxaborole monohydrate
• Formula: C7 H8 B Br O4
• Calculated formula: C7 H6 B Br O4
• Title of publication: A tautomeric equilibrium between functionalized 2-formylphenylboronic acids and corresponding 1,3-dihydro-1,3-dihydroxybenzo[c][2,1]oxaboroles
• Authors of publication: Sergiusz Luliński; Izabela Madura; Janusz Serwatowski; Halina Szatyłowicz; Janusz Zachara
• Journal of publication: New Journal of Chemistry
• Year of publication: 2007
• Journal volume: 31
• Journal issue: 1
• Pages of publication: 144
• a: 11.159 ± 0.003 Å
• b: 11.116 ± 0.002 Å
• c: 29.383 ± 0.007 Å
• α: 90°
• β: 94.473 ± 0.018°
• γ: 90°
• Cell volume: 3633.7 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0809
• Residual factor for significantly intense reflections: 0.0593
• Weighted residual factors for significantly intense reflections: 0.1481
• Weighted residual factors for all reflections included in the refinement: 0.1617
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No