Information card for entry 2102766

Structure parameters

• Formula: C12 H8 Cl F
• Calculated formula: C12 H8 Cl F
• SMILES: Clc1c(F)cc(cc1)c1ccccc1
• 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: 11.9836 ± 0.0007 Å
• b: 7.382 ± 0.0012 Å
• c: 21.67 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1917 ± 0.4 ų
• Cell temperature: 190 ± 2 K
• Ambient diffraction temperature: 190 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.062
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.1364
• Weighted residual factors for all reflections included in the refinement: 0.1441
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes