Information card for entry 4511587

Structure parameters

• Chemical name: 4-Bromophenylboronic acid-4,7-phenanthroline complex
• Formula: C18 H14 B Br N2 O2
• Calculated formula: C18 H14 B Br N2 O2
• SMILES: Brc1ccc(cc1)B(O)O.n1c2c(c3c(nccc3)cc2)ccc1
• 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: 7.621 ± 0.004 Å
• b: 9.054 ± 0.005 Å
• c: 11.668 ± 0.006 Å
• α: 80.58 ± 0.02°
• β: 88.21 ± 0.02°
• γ: 84.07 ± 0.02°
• Cell volume: 789.9 ± 0.7 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: 0.0414
• Residual factor for significantly intense reflections: 0.0289
• Weighted residual factors for significantly intense reflections: 0.065
• Weighted residual factors for all reflections included in the refinement: 0.0679
• Goodness-of-fit parameter for all reflections included in the refinement: 0.936
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No