Information card for entry 2233043

Structure parameters

• Chemical name: (2,4-Dipropoxyphenyl)boronic acid
• Formula: C12 H19 B O4
• Calculated formula: C12 H19 B O4
• SMILES: OB(O)c1c(OCCC)cc(OCCC)cc1
• Title of publication: (2,4-Dipropoxyphenyl)boronic acid
• Authors of publication: Dabrowski, Marek; Durka, Krzysztof; Luliński, Sergiusz; Serwatowski, Janusz
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 12
• Pages of publication: o3455
• a: 7.963 ± 0.0009 Å
• b: 8.8014 ± 0.0012 Å
• c: 9.3182 ± 0.0013 Å
• α: 101.585 ± 0.011°
• β: 91.924 ± 0.01°
• γ: 90.826 ± 0.01°
• Cell volume: 639.26 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0571
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.077
• Weighted residual factors for all reflections included in the refinement: 0.0812
• Goodness-of-fit parameter for all reflections included in the refinement: 0.895
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes