Information card for entry 4508324

Structure parameters

• Chemical name: 1,2-phenylenediboronic acid
• Formula: C6 H8 B2 O4
• Calculated formula: C6 H8 B2 O4
• 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: 29.4749 ± 0.0007 Å
• b: 29.4749 ± 0.0007 Å
• c: 6.1687 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 4641.2 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.1447
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.0646
• Weighted residual factors for all reflections included in the refinement: 0.0722
• Goodness-of-fit parameter for significantly intense reflections: 2.49
• Goodness-of-fit parameter for all reflections included in the refinement: 1.78
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No