Information card for entry 4511584

Structure parameters

• Formula: C30 H24 B Br N4 O3
• Calculated formula: C30 H24 B Br N4 O3
• SMILES: c12ccccc1nc1ccccc1n2.c12ccccc1nc1ccccc1n2.B(c1ccc(cc1)Br)(O)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: 8.982 ± 0.006 Å
• b: 12.482 ± 0.008 Å
• c: 13.945 ± 0.008 Å
• α: 109.23 ± 0.005°
• β: 95.719 ± 0.005°
• γ: 110.223 ± 0.007°
• Cell volume: 1344.4 ± 1.5 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: 0.1251
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.0944
• Weighted residual factors for all reflections included in the refinement: 0.1115
• Goodness-of-fit parameter for all reflections included in the refinement: 0.826
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No