Information card for entry 4511588

Structure parameters

• Formula: C19 H15 B Br N O2
• Calculated formula: C19 H15 B Br N O2
• SMILES: c12ccccc1cc1ccccc1n2.B(c1ccc(cc1)Br)(O)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: 7.218 ± 0.004 Å
• b: 11.132 ± 0.006 Å
• c: 11.861 ± 0.007 Å
• α: 109.402 ± 0.01°
• β: 104.453 ± 0.004°
• γ: 94.515 ± 0.005°
• Cell volume: 856.7 ± 0.8 ų
• Cell temperature: 301 ± 2 K
• Ambient diffraction temperature: 301 ± 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: 0.0685
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.1114
• Weighted residual factors for all reflections included in the refinement: 0.1152
• Goodness-of-fit parameter for all reflections included in the refinement: 0.834
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No