Information card for entry 2242404

Structure parameters

• Chemical name: 3-Cyanophenylboronic acid
• Formula: C7 H6 B N O2
• Calculated formula: C7 H6 B N O2
• SMILES: OB(O)c1cc(C#N)ccc1
• Title of publication: Crystal structure and Hirshfeld surface analysis of 3-cyanophenylboronic acid
• Authors of publication: Cárdenas-Valenzuela, A. Jaquelin; González-García, Gerardo; Zárraga- Nuñez, Ramón; Höpfl, Herbert; Campos-Gaxiola, José J.; Cruz-Enríquez, Adriana
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 4
• Pages of publication: 441 - 444
• a: 3.8064 ± 0.0002 Å
• b: 16.156 ± 0.001 Å
• c: 11.4585 ± 0.0004 Å
• α: 90°
• β: 93.472 ± 0.004°
• γ: 90°
• Cell volume: 703.36 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0441
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.1089
• Weighted residual factors for all reflections included in the refinement: 0.1103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes