Information card for entry 2241297

Structure parameters

• Chemical name: (2',3,6'-Trichlorobiphenyl-2-yl)boronic acid tetrahydrofuran monosolvate
• Formula: C16 H16 B Cl3 O3
• Calculated formula: C16 H16 B Cl3 O3
• SMILES: c1(c(cccc1c1c(cccc1Cl)Cl)Cl)B(O)O.C1CCCO1
• Title of publication: Crystal structure of (2',3,6'-trichlorobiphenyl-2-yl)boronic acid tetrahydrofuran monosolvate
• Authors of publication: Durka, Krzysztof; Kliś, Tomasz; Serwatowski, Janusz
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 12
• Pages of publication: 1471 - 1474
• a: 8.3306 ± 0.0003 Å
• b: 8.7122 ± 0.0002 Å
• c: 12.4307 ± 0.0004 Å
• α: 98.683 ± 0.003°
• β: 97.737 ± 0.003°
• γ: 99.398 ± 0.003°
• Cell volume: 868.07 ± 0.05 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 1 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: 0.0426
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0781
• Weighted residual factors for all reflections included in the refinement: 0.0847
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes