Information card for entry 2102769

Structure parameters

• Formula: C12 H8 Cl F
• Calculated formula: C12 H8 Cl F
• SMILES: Clc1ccc(cc1)c1cccc(c1)F
• 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: 11.3527 ± 0.0011 Å
• b: 3.9099 ± 0.0004 Å
• c: 21.92 ± 0.002 Å
• α: 90°
• β: 99.966 ± 0.005°
• γ: 90°
• Cell volume: 958.3 ± 0.16 ų
• Cell temperature: 190 ± 2 K
• Ambient diffraction temperature: 190 ± 2 K
• Number of distinct elements: 4
• 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: 0.0469
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0923
• Weighted residual factors for all reflections included in the refinement: 0.0981
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes