Information card for entry 4511589

Structure parameters

• Chemical name: 4-Chlorophenylboronic acid-4,7-phenanthroline complex
• Formula: C18 H14 B Cl N2 O2
• Calculated formula: C18 H14 B Cl N2 O2
• SMILES: Clc1ccc(B(O)O)cc1.n1cccc2c1ccc1ncccc21
• 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: 7.506 ± 0.002 Å
• b: 9.118 ± 0.002 Å
• c: 11.635 ± 0.004 Å
• α: 79.24 ± 0.03°
• β: 88.39 ± 0.02°
• γ: 84.33 ± 0.02°
• Cell volume: 778.4 ± 0.4 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: 0.0324
• Residual factor for significantly intense reflections: 0.0275
• Weighted residual factors for significantly intense reflections: 0.0744
• Weighted residual factors for all reflections included in the refinement: 0.0781
• Goodness-of-fit parameter for all reflections included in the refinement: 1.135
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No