Information card for entry 4511592

Structure parameters

• Chemical name: 4-Chlorophenylboronic acid-trans-1, 2-bis(4-pyridyl)ethene-hydrate complex
• Formula: C18 H18 B Cl N2 O3
• Calculated formula: C18 H18 B Cl N2 O3
• 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: 12.259 ± 0.005 Å
• b: 12.938 ± 0.002 Å
• c: 13.211 ± 0.003 Å
• α: 96.91 ± 0.01°
• β: 116.79 ± 0.02°
• γ: 99.83 ± 0.02°
• Cell volume: 1796 ± 1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0669
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.1246
• Weighted residual factors for all reflections included in the refinement: 0.1375
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No