Information card for entry 2102768

Structure parameters

• Formula: C12 H8 Cl F
• Calculated formula: C12 H8 Cl F
• SMILES: Clc1ccc(cc1)c1ccccc1F
• Title of publication: Influence of fluoro-substitution on the planarity of 4-chlorobiphenyl (PCB 3)
• Authors of publication: Luthe, G.; Swenson, D. C.; Robertson, L. W.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 2
• Pages of publication: 319 - 327
• a: 17.9426 ± 0.0018 Å
• b: 6.0863 ± 0.0006 Å
• c: 18.3206 ± 0.0018 Å
• α: 90°
• β: 103.701 ± 0.005°
• γ: 90°
• Cell volume: 1943.8 ± 0.3 ų
• Cell temperature: 190 ± 2 K
• Ambient diffraction temperature: 190 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0497
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0876
• Weighted residual factors for all reflections included in the refinement: 0.0965
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes