Information card for entry 7052073

Structure parameters

• Common name: 3,5-Dibromo-2-formyl-phenylboronic acid monohydrate
• Chemical name: 3,5-Dibromo-2-formyl-phenylboronic acid monohydrate
• Formula: C7 H7 B Br2 O4
• Calculated formula: C7 H7 B Br2 O4
• SMILES: Brc1c(c(cc(Br)c1)B(O)O)C=O.O
• 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: 7.0559 ± 0.0016 Å
• b: 8.3747 ± 0.0018 Å
• c: 9.656 ± 0.002 Å
• α: 89.986 ± 0.017°
• β: 99.607 ± 0.018°
• γ: 108.329 ± 0.017°
• Cell volume: 533.2 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0327
• Residual factor for significantly intense reflections: 0.0253
• Weighted residual factors for significantly intense reflections: 0.0622
• Weighted residual factors for all reflections included in the refinement: 0.0652
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No