Information card for entry 7218312

Structure parameters

• Formula: C20 H13 B F I N2 O
• Calculated formula: C20 H13 B F I N2 O
• SMILES: Fc1ncccc1[B]1(Oc2cccc3ccc[n]1c23)c1ccc(cc1)I
• 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: 6.8234 ± 0.0004 Å
• b: 14.7074 ± 0.0007 Å
• c: 17.2 ± 0.002 Å
• α: 90°
• β: 90.814 ± 0.007°
• γ: 90°
• Cell volume: 1725.9 ± 0.2 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Ambient diffracton pressure: 164630 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: 0.0732
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for all reflections: 0.0671
• Weighted residual factors for significantly intense reflections: 0.0396
• Weighted residual factors for all reflections included in the refinement: 0.0396
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No