Information card for entry 4511593

Structure parameters

• Chemical name: 4-Chlorophenylboronic acid-4,4'-bipyridyl-hydrate complex
• Formula: C16 H16 B Cl N2 O3
• Calculated formula: C16 H16 B Cl N2 O3
• SMILES: Clc1ccc(B(O)O)cc1.n1ccc(c2ccncc2)cc1.O
• Title of publication: Molecular Complexes of 4-Halophenylboronic Acids: A Systematic Exploration of Isostructurality and Structural Landscape
• Authors of publication: SeethaLekshmi, Sunil; Varughese, Sunil; Giri, Lopamudra; Pedireddi, V. R.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 8
• Pages of publication: 4143
• a: 12.606 ± 0.005 Å
• b: 6.878 ± 0.003 Å
• c: 18.873 ± 0.008 Å
• α: 90°
• β: 102.793 ± 0.007°
• γ: 90°
• Cell volume: 1595.7 ± 1.2 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 6
• 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: 0.0687
• Residual factor for significantly intense reflections: 0.0566
• Weighted residual factors for significantly intense reflections: 0.143
• Weighted residual factors for all reflections included in the refinement: 0.1562
• Goodness-of-fit parameter for all reflections included in the refinement: 1.161
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No