Information card for entry 7218315

Structure parameters

• Formula: C20 H13 B F I N2 O
• Calculated formula: C20 H13 B F I N2 O
• SMILES: c1ccc2cccc3c2[n]1[B](c1c(F)nccc1)(c1ccc(cc1)I)O3
• Title of publication: Effect of high pressure on the crystal structure and charge transport properties of the (2-fluoro-3-pyridyl)(4-iodophenyl)borinic 8-oxyquinolinate complex
• Authors of publication: Wesela-Bauman, Grzegorz; Parsons, Simon; Serwatowski, Janusz; Woźniak, Krzysztof
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 47
• Pages of publication: 10780
• a: 6.4636 ± 0.0002 Å
• b: 13.8775 ± 0.0005 Å
• c: 16.3094 ± 0.0016 Å
• α: 90°
• β: 90.317 ± 0.005°
• γ: 90°
• Cell volume: 1462.91 ± 0.16 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Ambient diffracton pressure: 3019480 kPa
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0477
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for all reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.0355
• Weighted residual factors for all reflections included in the refinement: 0.0355
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No