Information card for entry 4511585

Structure parameters

• Formula: C18 H14 B Cl N2 O2
• Calculated formula: C18 H14 B Cl N2 O2
• SMILES: c12ccccc1nc1ccccc1n2.B(c1ccc(cc1)Cl)(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: 6.939 ± 0.004 Å
• b: 9.959 ± 0.005 Å
• c: 12.125 ± 0.007 Å
• α: 80.167 ± 0.014°
• β: 87.694 ± 0.015°
• γ: 83.066 ± 0.015°
• Cell volume: 819.4 ± 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: 0.0727
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.0813
• Weighted residual factors for all reflections included in the refinement: 0.0888
• Goodness-of-fit parameter for all reflections included in the refinement: 0.84
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No