Information card for entry 4508326

Structure parameters

• Chemical name: 1,2-phenylenediboronic acid
• Formula: C6 H8 B2 O4
• Calculated formula: C6 H8 B2 O4
• SMILES: OB(O)c1c(cccc1)B(O)O
• Title of publication: Nanotubular Hydrogen-Bonded Organic Framework Architecture of 1,2-Phenylenediboronic Acid Hosting Ice Clusters
• Authors of publication: Durka, Krzysztof; Jarzembska, Katarzyna N.; Kamiński, Radosław; Luliński, Sergiusz; Serwatowski, Janusz; Woźniak, Krzysztof
• Journal of publication: Crystal Growth & Design
• Year of publication: 2013
• Journal volume: 13
• Journal issue: 10
• Pages of publication: 4181
• a: 5.8016 ± 0.0004 Å
• b: 11.9737 ± 0.0007 Å
• c: 11.5439 ± 0.0006 Å
• α: 90°
• β: 95.392 ± 0.005°
• γ: 90°
• Cell volume: 798.37 ± 0.08 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0539
• Residual factor for significantly intense reflections: 0.0249
• Weighted residual factors for significantly intense reflections: 0.0284
• Weighted residual factors for all reflections included in the refinement: 0.0323
• Goodness-of-fit parameter for significantly intense reflections: 1.39
• Goodness-of-fit parameter for all reflections included in the refinement: 1.26
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No