Information card for entry 2204130

Structure parameters

• Chemical name: 2,4,5-Trichlorobiphenyl
• Formula: C12 H7 Cl3
• Calculated formula: C12 H7 Cl3
• SMILES: Clc1c(cc(Cl)c(Cl)c1)c1ccccc1
• Title of publication: 2,4,5-Trichlorobiphenyl
• Authors of publication: Kania-Korwel, Izabela; Parkin, Sean; Robertson, Larry W.; Lehmler, Hans-Joachim
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 9
• Pages of publication: o1652 - o1653
• a: 3.8501 ± 0.0001 Å
• b: 11.4482 ± 0.0003 Å
• c: 13.0504 ± 0.0003 Å
• α: 109.841 ± 0.001°
• β: 92.9891 ± 0.0009°
• γ: 99.2004 ± 0.001°
• Cell volume: 530.59 ± 0.02 ų
• Cell temperature: 90 ± 0.2 K
• Ambient diffraction temperature: 90 ± 0.2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0322
• Residual factor for significantly intense reflections: 0.0256
• Weighted residual factors for significantly intense reflections: 0.0598
• Weighted residual factors for all reflections included in the refinement: 0.0629
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes