Information card for entry 2204051

Structure parameters

• Common name: 1,4-phenylenediboronic acid
• Chemical name: 1,4-phenylenediboronic acid
• Formula: C6 H8 B2 O4
• Calculated formula: C6 H8 B2 O4
• SMILES: OB(c1ccc(cc1)B(O)O)O
• Title of publication: 1,4-Phenylenediboronic acid
• Authors of publication: Rodríguez-Cuamatzi, Patricia; Vargas-Dáz, Gabriela; Maris, Thierry; Wuest, James D.; Höpfl, Herbert
• Journal of publication: Acta Crystallographica, Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 8
• Pages of publication: o1315 - o1317
• a: 4.989 ± 0.003 Å
• b: 5.305 ± 0.003 Å
• c: 7.368 ± 0.004 Å
• α: 104.429 ± 0.01°
• β: 97.886 ± 0.009°
• γ: 93.797 ± 0.01°
• Cell volume: 186.05 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0529
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.1322
• Weighted residual factors for all reflections included in the refinement: 0.1346
• Goodness-of-fit parameter for all reflections included in the refinement: 1.213
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No